17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol

C69H57N5O — CID 177294903

About 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol

17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol (PubChem CID 177294903) has the molecular formula C69H57N5O and a molecular weight of 972.25 g/mol. Its IUPAC name is 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol.

Molecular Properties

• Compound Name: 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol
• PubChem CID: 177294903
• Molecular Formula: C69H57N5O
• Molecular Weight: 972.25 g/mol
• Exact Mass: 971.46
• IUPAC Name: 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cc3c(cc2O)nc2c4ccccc4c4ccccc4n32)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc3ccccc3c21
• InChI: InChI=1S/C69H57N5O/c1-41(2)55-36-47(44-22-12-9-13-23-44)37-56(42(3)4)65(55)74-66-51-25-15-14-24-46(51)35-57(48-32-49(34-50(33-48)69(5,6)7)59-38-45(30-31-70-59)43-20-10-8-11-21-43)64(66)72-68(74)58-39-62-60(40-63(58)75)71-67-54-28-17-16-26-52(54)53-27-18-19-29-61(53)73(62)67/h8-42,75H,1-7H3
• InChIKey: VEUGYEYDJORBSN-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 68.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.25
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol?

The IUPAC name of 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol (CID 177294903) is 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol.

What is the SMILES notation for 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol?

The canonical SMILES for 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cc3c(cc2O)nc2c4ccccc4c4ccccc4n32)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc3ccccc3c21.

What is the InChIKey of 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol?

The InChIKey is VEUGYEYDJORBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57N5O/c1-41(2)55-36-47(44-22-12-9-13-23-44)37-56(42(3)4)65(55)74-66-51-25-15-14-24-46(51)35-57(48-32-49(34-50(33-48)69(5,6)7)59-38-45(30-31-70-59)43-20-10-8-11-21-43)64(66)72-68(74)58-39-62-60(40-63(58)75)71-67-54-28-17-16-26-52(54)53-27-18-19-29-61(53)73(62)67/h8-42,75H,1-7H3.

What are the key properties of 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol?

17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol has a molecular weight of 972.25 g/mol, XLogP of 18.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-18-ol is sourced from PubChem (CID 177294903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).