5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile

C156H90N18O3 — CID 159219439

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4c(ccc5c4c4ccccc4n5-c4ccccc4)c3c21.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4cc5c(cc4c3c21)c1ccccc1n5-c1ccccc1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3c21
InChIInChI=1S/3C52H30N6O/c53-31-35-28-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-26-42(35)58-44-23-13-10-20-37(44)39-25-27-46-48(49(39)58)41-29-45-40(30-47(41)59-46)38-21-11-12-22-43(38)57(45)36-18-8-3-9-19-36;53-31-35-28-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-26-42(35)58-44-23-13-10-20-37(44)39-25-27-46-48(49(39)58)41-29-40-38-21-11-12-22-43(38)57(36-18-8-3-9-19-36)45(40)30-47(41)59-46;53-31-35-30-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-27-41(35)58-42-22-12-10-20-37(42)38-26-29-45-47(48(38)58)40-25-28-44-46(49(40)59-45)39-21-11-13-23-43(39)57(44)36-18-8-3-9-19-36/h3*1-30H
InChIKeyKRMNVQPHNNDMLZ-UHFFFAOYSA-N
MW2264.56 g/mol
LogP38.51
Rot. Bonds15

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile (PubChem CID 159219439) has the molecular formula C156H90N18O3 and a molecular weight of 2264.56 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile
PubChem CID159219439
Molecular FormulaC156H90N18O3
Molecular Weight2264.56 g/mol
Exact Mass2262.74
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4c(ccc5c4c4ccccc4n5-c4ccccc4)c3c21.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4cc5c(cc4c3c21)c1ccccc1n5-c1ccccc1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3c21
InChIInChI=1S/3C52H30N6O/c53-31-35-28-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-26-42(35)58-44-23-13-10-20-37(44)39-25-27-46-48(49(39)58)41-29-45-40(30-47(41)59-46)38-21-11-12-22-43(38)57(45)36-18-8-3-9-19-36;53-31-35-28-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-26-42(35)58-44-23-13-10-20-37(44)39-25-27-46-48(49(39)58)41-29-40-38-21-11-12-22-43(38)57(36-18-8-3-9-19-36)45(40)30-47(41)59-46;53-31-35-30-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-27-41(35)58-42-22-12-10-20-37(42)38-26-29-45-47(48(38)58)40-25-28-44-46(49(40)59-45)39-21-11-13-23-43(39)57(44)36-18-8-3-9-19-36/h3*1-30H
InChIKeyKRMNVQPHNNDMLZ-UHFFFAOYSA-N
XLogP38.51
TPSA256.38 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.56
LogP ≤ 538.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile with MolForge

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163795188
5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444565
5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile;5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile;5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 161013324
23-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene;3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-oxa-3-azahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 158873897
10-carbazol-9-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole;3-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole-1-carbonitrile;5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-[1]benzofuro[3,2-c]carbazole
CID 159987792
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444631
5-[4-carbazol-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 163238684
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
2-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582345
5-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(4-carbazol-9-ylphenyl)benzonitrile;5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-(4-carbazol-9-ylphenyl)benzonitrile;5-([1]benzofuro[2,3-b]carbazol-7-yl)-2-(4-carbazol-9-ylphenyl)benzonitrile;5-([1]benzofuro[3,2-b]carbazol-11-yl)-2-(4-carbazol-9-ylphenyl)benzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-ylphenyl)benzonitrile;2-(4-carbazol-9-ylphenyl)-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 165038768
2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
CID 138506731

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile (CID 159219439) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4c(ccc5c4c4ccccc4n5-c4ccccc4)c3c21.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4cc5c(cc4c3c21)c1ccccc1n5-c1ccccc1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccc3oc4cc5c6ccccc6n(-c6ccccc6)c5cc4c3c21.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile?
The InChIKey is KRMNVQPHNNDMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C52H30N6O/c53-31-35-28-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-26-42(35)58-44-23-13-10-20-37(44)39-25-27-46-48(49(39)58)41-29-45-40(30-47(41)59-46)38-21-11-12-22-43(38)57(45)36-18-8-3-9-19-36;53-31-35-28-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-26-42(35)58-44-23-13-10-20-37(44)39-25-27-46-48(49(39)58)41-29-40-38-21-11-12-22-43(38)57(36-18-8-3-9-19-36)45(40)30-47(41)59-46;53-31-35-30-34(52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)24-27-41(35)58-42-22-12-10-20-37(42)38-26-29-45-47(48(38)58)40-25-28-44-46(49(40)59-45)39-21-11-13-23-43(39)57(44)36-18-8-3-9-19-36/h3*1-30H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile has a molecular weight of 2264.56 g/mol, XLogP of 38.51, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(19-phenyl-15-oxa-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(24-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-4-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(25-phenyl-15-oxa-4,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),19,21,23-dodecaen-4-yl)benzonitrile is sourced from PubChem (CID 159219439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).