19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

C133H90N8S3 — CID 158277389

About 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (PubChem CID 158277389) has the molecular formula C133H90N8S3 and a molecular weight of 1896.44 g/mol. Its IUPAC name is 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
• PubChem CID: 158277389
• Molecular Formula: C133H90N8S3
• Molecular Weight: 1896.44 g/mol
• Exact Mass: 1894.65
• IUPAC Name: 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cc(-c6ccccc6)nc(-c6ccccc6)c4)c3cc21)sc1ccccc15.CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-n6c(-c7ccccc7)nc7ccccc76)cc4)c3cc21)sc1ccccc15.CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cnc(-c6ccccc6)nc4-c4ccccc4)c3cc21)sc1ccccc15
• InChI: InChI=1S/C46H31N3S.C44H30N2S.C43H29N3S/c1-46(2)37-16-8-6-14-31(37)33-24-34-35-25-36-32-15-7-11-19-43(32)50-44(36)27-42(35)48(41(34)26-38(33)46)29-20-22-30(23-21-29)49-40-18-10-9-17-39(40)47-45(49)28-12-4-3-5-13-28;1-44(2)36-19-11-9-17-30(36)32-23-33-34-24-35-31-18-10-12-20-42(31)47-43(35)26-41(34)46(40(33)25-37(32)44)29-21-38(27-13-5-3-6-14-27)45-39(22-29)28-15-7-4-8-16-28;1-43(2)34-19-11-9-17-28(34)30-21-31-32-22-33-29-18-10-12-20-39(29)47-40(33)24-37(32)46(36(31)23-35(30)43)38-25-44-42(27-15-7-4-8-16-27)45-41(38)26-13-5-3-6-14-26/h3-27H,1-2H3;3-26H,1-2H3;3-25H,1-2H3
• InChIKey: GJTWGNWJMJXSBK-UHFFFAOYSA-N
• XLogP: 36.23
• TPSA: 71.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.44
LogP ≤ 5	36.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The IUPAC name of 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (CID 158277389) is 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

What is the SMILES notation for 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The canonical SMILES for 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cc(-c6ccccc6)nc(-c6ccccc6)c4)c3cc21)sc1ccccc15.CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-n6c(-c7ccccc7)nc7ccccc76)cc4)c3cc21)sc1ccccc15.CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cnc(-c6ccccc6)nc4-c4ccccc4)c3cc21)sc1ccccc15.

What is the InChIKey of 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The InChIKey is GJTWGNWJMJXSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S.C44H30N2S.C43H29N3S/c1-46(2)37-16-8-6-14-31(37)33-24-34-35-25-36-32-15-7-11-19-43(32)50-44(36)27-42(35)48(41(34)26-38(33)46)29-20-22-30(23-21-29)49-40-18-10-9-17-39(40)47-45(49)28-12-4-3-5-13-28;1-44(2)36-19-11-9-17-30(36)32-23-33-34-24-35-31-18-10-12-20-42(31)47-43(35)26-41(34)46(40(33)25-37(32)44)29-21-38(27-13-5-3-6-14-27)45-39(22-29)28-15-7-4-8-16-28;1-43(2)34-19-11-9-17-28(34)30-21-31-32-22-33-29-18-10-12-20-39(29)47-40(33)24-37(32)46(36(31)23-35(30)43)38-25-44-42(27-15-7-4-8-16-27)45-41(38)26-13-5-3-6-14-26/h3-27H,1-2H3;3-26H,1-2H3;3-25H,1-2H3.

What are the key properties of 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene has a molecular weight of 1896.44 g/mol, XLogP of 36.23, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,6-diphenyl-4-pyridinyl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene;15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 158277389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).