5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole

C74H46N8 — CID 165151350

About 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole

5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole (PubChem CID 165151350) has the molecular formula C74H46N8 and a molecular weight of 1047.24 g/mol. Its IUPAC name is 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
• PubChem CID: 165151350
• Molecular Formula: C74H46N8
• Molecular Weight: 1047.24 g/mol
• Exact Mass: 1046.38
• IUPAC Name: 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccccc6-n6c7ccccc7c7cnccc76)nc(-c6ccccc6)n5)ccc43)cc(-c3ccccc3-n3c4ccccc4c4cnccc43)n2)cc1
• InChI: InChI=1S/C74H46N8/c1-3-17-45(18-4-1)73-77-61(41-63(79-73)55-25-11-15-29-67(55)81-65-27-13-9-21-49(65)59-43-75-37-35-69(59)81)47-31-33-53-57(39-47)71-51-23-7-8-24-52(51)72(53)58-40-48(32-34-54(58)71)62-42-64(80-74(78-62)46-19-5-2-6-20-46)56-26-12-16-30-68(56)82-66-28-14-10-22-50(66)60-44-76-38-36-70(60)82/h1-44,71-72H
• InChIKey: WSXZAFKUASLXCW-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.24
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole (CID 165151350) is 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole is c1ccc(-c2nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccccc6-n6c7ccccc7c7cnccc76)nc(-c6ccccc6)n5)ccc43)cc(-c3ccccc3-n3c4ccccc4c4cnccc43)n2)cc1.

What is the InChIKey of 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

The InChIKey is WSXZAFKUASLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H46N8/c1-3-17-45(18-4-1)73-77-61(41-63(79-73)55-25-11-15-29-67(55)81-65-27-13-9-21-49(65)59-43-75-37-35-69(59)81)47-31-33-53-57(39-47)71-51-23-7-8-24-52(51)72(53)58-40-48(32-34-54(58)71)62-42-64(80-74(78-62)46-19-5-2-6-20-46)56-26-12-16-30-68(56)82-66-28-14-10-22-50(66)60-44-76-38-36-70(60)82/h1-44,71-72H.

What are the key properties of 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole?

5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole has a molecular weight of 1047.24 g/mol, XLogP of 17.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-phenyl-6-[11-[2-phenyl-6-(2-pyrido[4,3-b]indol-5-ylphenyl)pyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 165151350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).