23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine

C261H156N16OS6 — CID 161297105

IUPAC23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccc4c(cnc6ccccc64)c3)sc3cc4c(cc35)c3cccnc3n4-c3ccccc3)cc21.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6sc7cc8c(cc7c6cc54)c4ccccc4n8-c4ccccc4)c4oc5ccccc5c4n3)cc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3cc4c6ccccc6n(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c4cc35)c2)cc1.c1ccc(-c2ccccc2-n2c3ccccc3c3cc4c(cc32)sc2cc3c5cc(-c6cccc7ccccc67)ccc5n(-c5ccccc5)c3cc24)cc1.c1ccc2c(-n3c4ccccc4c4cc5sc6cc7c(cc6c5cc43)c3ccccc3n7-c3cccc4c3ccc3ccccc34)cccc2c1
InChIInChI=1S/C57H36N4S.C52H30N4OS.C52H30N4S2.C52H32N2S.C48H28N2S/c1-57(2)48-16-8-6-13-39(48)40-21-18-34(27-49(40)57)33-19-23-51-43(26-33)45-29-47-46-28-44-42-15-10-24-58-56(42)61(36-11-4-3-5-12-36)53(44)31-55(46)62-54(47)30-52(45)60(51)37-20-22-38-35(25-37)32-59-50-17-9-7-14-41(38)50;1-3-13-31(14-4-1)32-23-25-33(26-24-32)51-53-49-37-19-9-12-22-46(37)57-50(49)52(54-51)56-43-21-11-8-18-36(43)39-29-47-41(28-44(39)56)40-27-38-35-17-7-10-20-42(35)55(34-15-5-2-6-16-34)45(38)30-48(40)58-47;1-3-14-31(15-4-1)33-18-13-19-34(26-33)55-42-23-10-7-20-35(42)38-27-40-41-28-44-39(29-47(41)57-48(40)30-45(38)55)36-21-8-11-24-43(36)56(44)52-53-49(32-16-5-2-6-17-32)51-50(54-52)37-22-9-12-25-46(37)58-51;1-3-14-34(15-4-1)39-21-9-11-24-46(39)54-47-25-12-10-22-40(47)42-29-44-45-30-49-43(31-51(45)55-52(44)32-50(42)54)41-28-35(38-23-13-17-33-16-7-8-20-37(33)38)26-27-48(41)53(49)36-18-5-2-6-19-36;1-3-14-31-30(12-1)23-24-36-33(31)18-10-22-44(36)50-42-19-7-5-16-34(42)37-25-39-40-26-45-38(27-47(40)51-48(39)28-46(37)50)35-17-6-8-20-43(35)49(45)41-21-9-13-29-11-2-4-15-32(29)41/h3-32H,1-2H3;2*1-30H;1-32H;1-28H
InChIKeyVHCSDFYVFJNMRZ-UHFFFAOYSA-N
MW3724.63 g/mol
LogP72.78
Rot. Bonds17

About 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine

23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 161297105) has the molecular formula C261H156N16OS6 and a molecular weight of 3724.63 g/mol. Its IUPAC name is 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID161297105
Molecular FormulaC261H156N16OS6
Molecular Weight3724.63 g/mol
Exact Mass3721.10
IUPAC Name23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccc4c(cnc6ccccc64)c3)sc3cc4c(cc35)c3cccnc3n4-c3ccccc3)cc21.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6sc7cc8c(cc7c6cc54)c4ccccc4n8-c4ccccc4)c4oc5ccccc5c4n3)cc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3cc4c6ccccc6n(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c4cc35)c2)cc1.c1ccc(-c2ccccc2-n2c3ccccc3c3cc4c(cc32)sc2cc3c5cc(-c6cccc7ccccc67)ccc5n(-c5ccccc5)c3cc24)cc1.c1ccc2c(-n3c4ccccc4c4cc5sc6cc7c(cc6c5cc43)c3ccccc3n7-c3cccc4c3ccc3ccccc34)cccc2c1
InChIInChI=1S/C57H36N4S.C52H30N4OS.C52H30N4S2.C52H32N2S.C48H28N2S/c1-57(2)48-16-8-6-13-39(48)40-21-18-34(27-49(40)57)33-19-23-51-43(26-33)45-29-47-46-28-44-42-15-10-24-58-56(42)61(36-11-4-3-5-12-36)53(44)31-55(46)62-54(47)30-52(45)60(51)37-20-22-38-35(25-37)32-59-50-17-9-7-14-41(38)50;1-3-13-31(14-4-1)32-23-25-33(26-24-32)51-53-49-37-19-9-12-22-46(37)57-50(49)52(54-51)56-43-21-11-8-18-36(43)39-29-47-41(28-44(39)56)40-27-38-35-17-7-10-20-42(35)55(34-15-5-2-6-16-34)45(38)30-48(40)58-47;1-3-14-31(15-4-1)33-18-13-19-34(26-33)55-42-23-10-7-20-35(42)38-27-40-41-28-44-39(29-47(41)57-48(40)30-45(38)55)36-21-8-11-24-43(36)56(44)52-53-49(32-16-5-2-6-17-32)51-50(54-52)37-22-9-12-25-46(37)58-51;1-3-14-34(15-4-1)39-21-9-11-24-46(39)54-47-25-12-10-22-40(47)42-29-44-45-30-49-43(31-51(45)55-52(44)32-50(42)54)41-28-35(38-23-13-17-33-16-7-8-20-37(33)38)26-27-48(41)53(49)36-18-5-2-6-19-36;1-3-14-31-30(12-1)23-24-36-33(31)18-10-22-44(36)50-42-19-7-5-16-34(42)37-25-39-40-26-45-38(27-47(40)51-48(39)28-46(37)50)35-17-6-8-20-43(35)49(45)41-21-9-13-29-11-2-4-15-32(29)41/h3-32H,1-2H3;2*1-30H;1-32H;1-28H
InChIKeyVHCSDFYVFJNMRZ-UHFFFAOYSA-N
XLogP72.78
TPSA139.78 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms284
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003724.63
LogP ≤ 572.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 161297105) is 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccc4c(cnc6ccccc64)c3)sc3cc4c(cc35)c3cccnc3n4-c3ccccc3)cc21.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6sc7cc8c(cc7c6cc54)c4ccccc4n8-c4ccccc4)c4oc5ccccc5c4n3)cc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3cc4c6ccccc6n(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c4cc35)c2)cc1.c1ccc(-c2ccccc2-n2c3ccccc3c3cc4c(cc32)sc2cc3c5cc(-c6cccc7ccccc67)ccc5n(-c5ccccc5)c3cc24)cc1.c1ccc2c(-n3c4ccccc4c4cc5sc6cc7c(cc6c5cc43)c3ccccc3n7-c3cccc4c3ccc3ccccc34)cccc2c1.
What is the InChIKey of 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is VHCSDFYVFJNMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S.C52H30N4OS.C52H30N4S2.C52H32N2S.C48H28N2S/c1-57(2)48-16-8-6-13-39(48)40-21-18-34(27-49(40)57)33-19-23-51-43(26-33)45-29-47-46-28-44-42-15-10-24-58-56(42)61(36-11-4-3-5-12-36)53(44)31-55(46)62-54(47)30-52(45)60(51)37-20-22-38-35(25-37)32-59-50-17-9-7-14-41(38)50;1-3-13-31(14-4-1)32-23-25-33(26-24-32)51-53-49-37-19-9-12-22-46(37)57-50(49)52(54-51)56-43-21-11-8-18-36(43)39-29-47-41(28-44(39)56)40-27-38-35-17-7-10-20-42(35)55(34-15-5-2-6-16-34)45(38)30-48(40)58-47;1-3-14-31(15-4-1)33-18-13-19-34(26-33)55-42-23-10-7-20-35(42)38-27-40-41-28-44-39(29-47(41)57-48(40)30-45(38)55)36-21-8-11-24-43(36)56(44)52-53-49(32-16-5-2-6-17-32)51-50(54-52)37-22-9-12-25-46(37)58-51;1-3-14-34(15-4-1)39-21-9-11-24-46(39)54-47-25-12-10-22-40(47)42-29-44-45-30-49-43(31-51(45)55-52(44)32-50(42)54)41-28-35(38-23-13-17-33-16-7-8-20-37(33)38)26-27-48(41)53(49)36-18-5-2-6-19-36;1-3-14-31-30(12-1)23-24-36-33(31)18-10-22-44(36)50-42-19-7-5-16-34(42)37-25-39-40-26-45-38(27-47(40)51-48(39)28-46(37)50)35-17-6-8-20-43(35)49(45)41-21-9-13-29-11-2-4-15-32(29)41/h3-32H,1-2H3;2*1-30H;1-32H;1-28H.
What are the key properties of 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine?
23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 3724.63 g/mol, XLogP of 72.78, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(9,9-dimethylfluoren-2-yl)-19-phenanthridin-8-yl-11-phenyl-15-thia-9,11,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene;25-naphthalen-1-yl-11-phenanthren-1-yl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;21-naphthalen-1-yl-25-phenyl-11-(2-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20,22-dodecaene;25-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-11-(3-phenylphenyl)-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaene;2-(4-phenylphenyl)-4-(11-phenyl-15-thia-11,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19,21,23-dodecaen-25-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 161297105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).