3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C132H82N12S — CID 160555288

About 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 160555288) has the molecular formula C132H82N12S and a molecular weight of 1868.26 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 160555288
• Molecular Formula: C132H82N12S
• Molecular Weight: 1868.26 g/mol
• Exact Mass: 1866.65
• IUPAC Name: 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-n2c(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7sc6c54)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C45H27N3S.C44H28N4.C43H27N5/c1-2-13-30(14-3-1)47-38-20-10-9-19-37(38)46-45(47)29-22-25-31(26-23-29)48-42-32-15-5-4-12-28(32)24-27-36(42)40-33-16-6-7-17-34(33)41-35-18-8-11-21-39(35)49-44(41)43(40)48;1-4-16-29(17-5-1)36-28-37(30-18-6-2-7-19-30)46-44(45-36)48-39-27-15-13-25-35(39)41-33-23-11-10-22-32(33)40-34-24-12-14-26-38(34)47(42(40)43(41)48)31-20-8-3-9-21-31;1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30/h1-27H;1-28H;1-27H
• InChIKey: QYPIAQUXCJIEJV-UHFFFAOYSA-N
• XLogP: 34.17
• TPSA: 106.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.26
LogP ≤ 5	34.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 160555288) is 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-n2c(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6c7ccccc7sc6c54)cc3)nc3ccccc32)cc1.

What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is QYPIAQUXCJIEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S.C44H28N4.C43H27N5/c1-2-13-30(14-3-1)47-38-20-10-9-19-37(38)46-45(47)29-22-25-31(26-23-29)48-42-32-15-5-4-12-28(32)24-27-36(42)40-33-16-6-7-17-34(33)41-35-18-8-11-21-39(35)49-44(41)43(40)48;1-4-16-29(17-5-1)36-28-37(30-18-6-2-7-19-30)46-44(45-36)48-39-27-15-13-25-35(39)41-33-23-11-10-22-32(33)40-34-24-12-14-26-38(34)47(42(40)43(41)48)31-20-8-3-9-21-31;1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30/h1-27H;1-28H;1-27H.

What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 1868.26 g/mol, XLogP of 34.17, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[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;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 160555288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).