18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

C194H130N12S4 — CID 159965208

IUPAC18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc3nc(-c4ccccc4)nc(-c4ccccc4)c3c1)c1sc3ccccc3c21
InChIInChI=1S/C50H34N2S.C49H33N3S.C48H32N4S.C47H31N3S/c1-50(2)39-22-12-9-19-36(39)44-45-38-21-11-14-24-43(38)53-49(45)46-37-20-10-13-23-42(37)52(48(46)47(44)50)35-27-25-33(26-28-35)41-30-34(31-15-5-3-6-16-31)29-40(51-41)32-17-7-4-8-18-32;1-49(2)37-22-12-9-19-34(37)42-43-36-21-11-14-24-41(36)53-47(43)44-35-20-10-13-23-40(35)52(46(44)45(42)49)33-27-25-31(26-28-33)39-29-38(30-15-5-3-6-16-30)50-48(51-39)32-17-7-4-8-18-32;1-48(2)36-22-12-9-19-33(36)39-40-35-21-11-14-24-38(35)53-44(40)41-34-20-10-13-23-37(34)52(43(41)42(39)48)32-27-25-31(26-28-32)47-50-45(29-15-5-3-6-16-29)49-46(51-47)30-17-7-4-8-18-30;1-47(2)35-22-12-9-19-31(35)39-40-33-21-11-14-24-38(33)51-45(40)41-32-20-10-13-23-37(32)50(44(41)42(39)47)30-25-26-36-34(27-30)43(28-15-5-3-6-16-28)49-46(48-36)29-17-7-4-8-18-29/h3-30H,1-2H3;3-29H,1-2H3;3-28H,1-2H3;3-27H,1-2H3
InChIKeyODVNTBDDFLZMAW-UHFFFAOYSA-N
MW2757.53 g/mol
LogP52.48
Rot. Bonds15

About 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 159965208) has the molecular formula C194H130N12S4 and a molecular weight of 2757.53 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

Compound Name18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
PubChem CID159965208
Molecular FormulaC194H130N12S4
Molecular Weight2757.53 g/mol
Exact Mass2754.94
IUPAC Name18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc3nc(-c4ccccc4)nc(-c4ccccc4)c3c1)c1sc3ccccc3c21
InChIInChI=1S/C50H34N2S.C49H33N3S.C48H32N4S.C47H31N3S/c1-50(2)39-22-12-9-19-36(39)44-45-38-21-11-14-24-43(38)53-49(45)46-37-20-10-13-23-42(37)52(48(46)47(44)50)35-27-25-33(26-28-35)41-30-34(31-15-5-3-6-16-31)29-40(51-41)32-17-7-4-8-18-32;1-49(2)37-22-12-9-19-34(37)42-43-36-21-11-14-24-41(36)53-47(43)44-35-20-10-13-23-40(35)52(46(44)45(42)49)33-27-25-31(26-28-33)39-29-38(30-15-5-3-6-16-30)50-48(51-39)32-17-7-4-8-18-32;1-48(2)36-22-12-9-19-33(36)39-40-35-21-11-14-24-38(35)53-44(40)41-34-20-10-13-23-37(34)52(43(41)42(39)48)32-27-25-31(26-28-32)47-50-45(29-15-5-3-6-16-29)49-46(51-47)30-17-7-4-8-18-30;1-47(2)35-22-12-9-19-31(35)39-40-33-21-11-14-24-38(33)51-45(40)41-32-20-10-13-23-37(32)50(44(41)42(39)47)30-25-26-36-34(27-30)43(28-15-5-3-6-16-28)49-46(48-36)29-17-7-4-8-18-29/h3-30H,1-2H3;3-29H,1-2H3;3-28H,1-2H3;3-27H,1-2H3
InChIKeyODVNTBDDFLZMAW-UHFFFAOYSA-N
XLogP52.48
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002757.53
LogP ≤ 552.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

21-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,18-dimethyl-9-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-9-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;21-(2,4-diphenylquinazolin-6-yl)-18,18-dimethyl-9-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-9-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 158288535
21,21-dimethyl-9-phenyl-18-[3-(4-phenylquinazolin-2-yl)phenyl]-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;methane
CID 160642290
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635840
18-dibenzofuran-2-yl-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9,9-dimethyl-18-(4-phenylphenyl)-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9,9-dimethyl-18-[4-(4-phenylquinazolin-2-yl)phenyl]-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-[4-(9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 157329370
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634836
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635681
18,18-dimethyl-9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635654
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635199
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118488652
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635513
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635510
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635809

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The IUPAC name of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (CID 159965208) is 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.
What is the SMILES notation for 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The canonical SMILES for 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc1)c1sc3ccccc3c21.CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc3nc(-c4ccccc4)nc(-c4ccccc4)c3c1)c1sc3ccccc3c21.
What is the InChIKey of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The InChIKey is ODVNTBDDFLZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S.C49H33N3S.C48H32N4S.C47H31N3S/c1-50(2)39-22-12-9-19-36(39)44-45-38-21-11-14-24-43(38)53-49(45)46-37-20-10-13-23-42(37)52(48(46)47(44)50)35-27-25-33(26-28-35)41-30-34(31-15-5-3-6-16-31)29-40(51-41)32-17-7-4-8-18-32;1-49(2)37-22-12-9-19-34(37)42-43-36-21-11-14-24-41(36)53-47(43)44-35-20-10-13-23-40(35)52(46(44)45(42)49)33-27-25-31(26-28-33)39-29-38(30-15-5-3-6-16-30)50-48(51-39)32-17-7-4-8-18-32;1-48(2)36-22-12-9-19-33(36)39-40-35-21-11-14-24-38(35)53-44(40)41-34-20-10-13-23-37(34)52(43(41)42(39)48)32-27-25-31(26-28-32)47-50-45(29-15-5-3-6-16-29)49-46(51-47)30-17-7-4-8-18-30;1-47(2)35-22-12-9-19-31(35)39-40-33-21-11-14-24-38(33)51-45(40)41-32-20-10-13-23-37(32)50(44(41)42(39)47)30-25-26-36-34(27-30)43(28-15-5-3-6-16-28)49-46(48-36)29-17-7-4-8-18-29/h3-30H,1-2H3;3-29H,1-2H3;3-28H,1-2H3;3-27H,1-2H3.
What are the key properties of 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 2757.53 g/mol, XLogP of 52.48, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 159965208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).