14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C107H61N13S3 — CID 137458840

About 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 137458840) has the molecular formula C107H61N13S3 and a molecular weight of 1624.96 g/mol. Its IUPAC name is 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 137458840
• Molecular Formula: C107H61N13S3
• Molecular Weight: 1624.96 g/mol
• Exact Mass: 1623.43
• IUPAC Name: 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5ccc7c(c8ccccc8n7-c7ncc(-c8nc(-c9ccccc9)nc(-c9ccc(-c%10ccc%11sc%12ccc%13c(c%14ccccc%14n%13-c%13cccc%14c%13ncn%14-c%13ccccc%13)c%12c%11c%10)cc9)n8)cn7)c56)c4)nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)n3)cc2)cc1
• InChI: InChI=1S/C107H61N13S3/c1-4-20-62(21-5-1)63-38-42-67(43-39-63)103-114-104(116-107(115-103)120-82-34-16-12-30-76(82)96-85(120)51-54-90-97(96)77-31-13-17-37-88(77)121-90)71-25-18-24-68(56-71)70-46-48-78-93(58-70)123-91-55-50-84-95(98(78)91)75-29-11-15-33-81(75)119(84)106-108-59-72(60-109-106)105-112-101(65-22-6-2-7-23-65)111-102(113-105)66-44-40-64(41-45-66)69-47-52-89-79(57-69)99-92(122-89)53-49-83-94(99)74-28-10-14-32-80(74)118(83)87-36-19-35-86-100(87)110-61-117(86)73-26-8-3-9-27-73/h1-61H
• InChIKey: ZAWIJRWSKQYQBA-UHFFFAOYSA-N
• XLogP: 27.92
• TPSA: 135.73 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.96
LogP ≤ 5	27.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 137458840) is 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5ccc7c(c8ccccc8n7-c7ncc(-c8nc(-c9ccccc9)nc(-c9ccc(-c%10ccc%11sc%12ccc%13c(c%14ccccc%14n%13-c%13cccc%14c%13ncn%14-c%13ccccc%13)c%12c%11c%10)cc9)n8)cn7)c56)c4)nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)n3)cc2)cc1.

What is the InChIKey of 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is ZAWIJRWSKQYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H61N13S3/c1-4-20-62(21-5-1)63-38-42-67(43-39-63)103-114-104(116-107(115-103)120-82-34-16-12-30-76(82)96-85(120)51-54-90-97(96)77-31-13-17-37-88(77)121-90)71-25-18-24-68(56-71)70-46-48-78-93(58-70)123-91-55-50-84-95(98(78)91)75-29-11-15-33-81(75)119(84)106-108-59-72(60-109-106)105-112-101(65-22-6-2-7-23-65)111-102(113-105)66-44-40-64(41-45-66)69-47-52-89-79(57-69)99-92(122-89)53-49-83-94(99)74-28-10-14-32-80(74)118(83)87-36-19-35-86-100(87)110-61-117(86)73-26-8-3-9-27-73/h1-61H.

What are the key properties of 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 1624.96 g/mol, XLogP of 27.92, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-phenylbenzimidazol-4-yl)-5-[4-[4-phenyl-6-[2-[6-[3-[4-(4-phenylphenyl)-6-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl]pyrimidin-5-yl]-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 137458840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).