3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene

C79H46N8S2 — CID 134361626

About 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene

3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 134361626) has the molecular formula C79H46N8S2 and a molecular weight of 1171.43 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene
• PubChem CID: 134361626
• Molecular Formula: C79H46N8S2
• Molecular Weight: 1171.43 g/mol
• Exact Mass: 1170.33
• IUPAC Name: 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5c(ccn5-c5ccccc5)c5c6ccccc6sc5c43)nc(-c3cccc(-c4ccc5c(c4)c4c6ccccc6sc4c4c5c5ccncc5n4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
• InChI: InChI=1S/C79H46N8S2/c1-5-20-47(21-6-1)61-44-62(48-22-7-2-8-23-48)83-79(82-61)87-65-46-80-40-38-56(65)69-54-37-36-51(43-60(54)71-58-32-15-18-35-67(58)89-77(71)74(69)87)50-26-19-27-52(42-50)78-81-63(49-24-9-3-10-25-49)45-68(84-78)86-64-33-16-13-30-55(64)72-73-59(39-41-85(73)53-28-11-4-12-29-53)70-57-31-14-17-34-66(57)88-76(70)75(72)86/h1-46H
• InChIKey: ACDHBBRLMHOWMY-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 79.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.43
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene (CID 134361626) is 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5c(ccn5-c5ccccc5)c5c6ccccc6sc5c43)nc(-c3cccc(-c4ccc5c(c4)c4c6ccccc6sc4c4c5c5ccncc5n4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1.

What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

The InChIKey is ACDHBBRLMHOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H46N8S2/c1-5-20-47(21-6-1)61-44-62(48-22-7-2-8-23-48)83-79(82-61)87-65-46-80-40-38-56(65)69-54-37-36-51(43-60(54)71-58-32-15-18-35-67(58)89-77(71)74(69)87)50-26-19-27-52(42-50)78-81-63(49-24-9-3-10-25-49)45-68(84-78)86-64-33-16-13-30-55(64)72-73-59(39-41-85(73)53-28-11-4-12-29-53)70-57-31-14-17-34-66(57)88-76(70)75(72)86/h1-46H.

What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 1171.43 g/mol, XLogP of 21.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenylpyrimidin-2-yl)-14-[3-[4-phenyl-6-(12-phenyl-23-thia-3,12-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,13,15,17,19,21-decaen-3-yl)pyrimidin-2-yl]phenyl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 134361626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).