17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C70H39N9O2 — CID 146379282

About 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 146379282) has the molecular formula C70H39N9O2 and a molecular weight of 1038.14 g/mol. Its IUPAC name is 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

• Compound Name: 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
• PubChem CID: 146379282
• Molecular Formula: C70H39N9O2
• Molecular Weight: 1038.14 g/mol
• Exact Mass: 1037.32
• IUPAC Name: 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
• SMILES: O=c1c2ccccc2c2nccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cccc8c7c(=O)n7c9ccc(-c%10ccc(-c%11nc%12ccccc%12n%11-c%11ccccc%11)cc%10)cc9c9ccnc8c97)cc6)n5)ccc4n1c32
• InChI: InChI=1S/C70H39N9O2/c80-69-52-17-8-7-16-49(52)61-63-51(34-36-71-61)55-39-46(31-33-57(55)78(63)69)67-75-65(42-12-3-1-4-13-42)74-66(76-67)43-26-24-41(25-27-43)48-18-11-19-53-60(48)70(81)79-58-32-30-45(38-54(58)50-35-37-72-62(53)64(50)79)40-22-28-44(29-23-40)68-73-56-20-9-10-21-59(56)77(68)47-14-5-2-6-15-47/h1-39H
• InChIKey: GQBWIYQRBZPOIF-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 125.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.14
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The IUPAC name of 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 146379282) is 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

What is the SMILES notation for 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The canonical SMILES for 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is O=c1c2ccccc2c2nccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cccc8c7c(=O)n7c9ccc(-c%10ccc(-c%11nc%12ccccc%12n%11-c%11ccccc%11)cc%10)cc9c9ccnc8c97)cc6)n5)ccc4n1c32.

What is the InChIKey of 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

The InChIKey is GQBWIYQRBZPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H39N9O2/c80-69-52-17-8-7-16-49(52)61-63-51(34-36-71-61)55-39-46(31-33-57(55)78(63)69)67-75-65(42-12-3-1-4-13-42)74-66(76-67)43-26-24-41(25-27-43)48-18-11-19-53-60(48)70(81)79-58-32-30-45(38-54(58)50-35-37-72-62(53)64(50)79)40-22-28-44(29-23-40)68-73-56-20-9-10-21-59(56)77(68)47-14-5-2-6-15-47/h1-39H.

What are the key properties of 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?

17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 1038.14 g/mol, XLogP of 15.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[4-(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 146379282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).