2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol

C67H58N4O2 — CID 176823753

About 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol (PubChem CID 176823753) has the molecular formula C67H58N4O2 and a molecular weight of 951.23 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol
• PubChem CID: 176823753
• Molecular Formula: C67H58N4O2
• Molecular Weight: 951.23 g/mol
• Exact Mass: 950.46
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5oc6cc7c(cnc8ccccc87)cc6c5c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H58N4O2/c1-65(2,3)45-27-28-58(50(35-45)41-21-14-11-15-22-41)71-59-26-18-24-47(61(59)70-64(71)54-36-46(66(4,5)6)37-55(62(54)72)67(7,8)9)43-31-52-51-33-44-39-69-56-25-17-16-23-48(56)49(44)38-60(51)73-63(52)53(32-43)57-34-42(29-30-68-57)40-19-12-10-13-20-40/h10-39,72H,1-9H3
• InChIKey: WZTLJHSDWCFQPL-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 76.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.23
LogP ≤ 5	17.95
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 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol (CID 176823753) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)c5oc6cc7c(cnc8ccccc87)cc6c5c4)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol?

The InChIKey is WZTLJHSDWCFQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H58N4O2/c1-65(2,3)45-27-28-58(50(35-45)41-21-14-11-15-22-41)71-59-26-18-24-47(61(59)70-64(71)54-36-46(66(4,5)6)37-55(62(54)72)67(7,8)9)43-31-52-51-33-44-39-69-56-25-17-16-23-48(56)49(44)38-60(51)73-63(52)53(32-43)57-34-42(29-30-68-57)40-19-12-10-13-20-40/h10-39,72H,1-9H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol has a molecular weight of 951.23 g/mol, XLogP of 17.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[8-(4-phenyl-2-pyridinyl)-10-oxa-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 176823753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).