14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C44H29N3O — CID 129124564

About 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129124564) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129124564
• Molecular Formula: C44H29N3O
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.23
• IUPAC Name: 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(N2c3ccccc3NC2c2ccc(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)c3)cc2)cc1
• InChI: InChI=1S/C44H29N3O/c1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42/h1-27,44,46H
• InChIKey: GBWISDVYMKJTKY-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	1
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-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129124564) is 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(N2c3ccccc3NC2c2ccc(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)c3)cc2)cc1.

What is the InChIKey of 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is GBWISDVYMKJTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O/c1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42/h1-27,44,46H.

What are the key properties of 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 615.74 g/mol, XLogP of 11.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129124564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).