14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C45H29N3O — CID 155246988

About 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246988) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246988
• Molecular Formula: C45H29N3O
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.23
• IUPAC Name: 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: Cc1nc2ccccc2n1-c1ccc(-c2cccc(-c3nc4ccccc4c4c(-c5ccccc5)c5c(cc34)oc3ccccc35)c2)cc1
• InChI: InChI=1S/C45H29N3O/c1-28-46-38-19-8-9-20-39(38)48(28)33-24-22-29(23-25-33)31-14-11-15-32(26-31)45-36-27-41-44(35-17-6-10-21-40(35)49-41)42(30-12-3-2-4-13-30)43(36)34-16-5-7-18-37(34)47-45/h2-27H,1H3
• InChIKey: BVWFWRXBGKOPJM-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246988) is 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1nc2ccccc2n1-c1ccc(-c2cccc(-c3nc4ccccc4c4c(-c5ccccc5)c5c(cc34)oc3ccccc35)c2)cc1.

What is the InChIKey of 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is BVWFWRXBGKOPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-28-46-38-19-8-9-20-39(38)48(28)33-24-22-29(23-25-33)31-14-11-15-32(26-31)45-36-27-41-44(35-17-6-10-21-40(35)49-41)42(30-12-3-2-4-13-30)43(36)34-16-5-7-18-37(34)47-45/h2-27H,1H3.

What are the key properties of 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 627.75 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-(2-methylbenzimidazol-1-yl)phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).