5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene

C45H37N3O — CID 176823580

About 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene

5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene (PubChem CID 176823580) has the molecular formula C45H37N3O and a molecular weight of 638.83 g/mol. Its IUPAC name is 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene
• PubChem CID: 176823580
• Molecular Formula: C45H37N3O
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.31
• IUPAC Name: 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene
• SMILES: [2H]C([2H])([2H])c1nc2c3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc2c2cc3ccccc3cc12
• InChI: InChI=1S/C45H37N3O/c1-26(2)35-24-32(29-14-7-6-8-15-29)25-36(27(3)4)42(35)48-40-21-12-11-20-39(40)47-45(48)34-19-13-18-33-41-44(49-43(33)34)38-23-31-17-10-9-16-30(31)22-37(38)28(5)46-41/h6-27H,1-5H3/i5D3
• InChIKey: YIPYJQZYGJPFLQ-VPYROQPTSA-N
• XLogP: 12.52
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene?

The IUPAC name of 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene (CID 176823580) is 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene.

What is the SMILES notation for 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene?

The canonical SMILES for 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene is [2H]C([2H])([2H])c1nc2c3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc2c2cc3ccccc3cc12.

What is the InChIKey of 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene?

The InChIKey is YIPYJQZYGJPFLQ-VPYROQPTSA-N. The full InChI is InChI=1S/C45H37N3O/c1-26(2)35-24-32(29-14-7-6-8-15-29)25-36(27(3)4)42(35)48-40-21-12-11-20-39(40)47-45(48)34-19-13-18-33-41-44(49-43(33)34)38-23-31-17-10-9-16-30(31)22-37(38)28(5)46-41/h6-27H,1-5H3/i5D3.

What are the key properties of 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene?

5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene has a molecular weight of 638.83 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 176823580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).