5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C43H28N3O+ — CID 123525902

About 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 123525902) has the molecular formula C43H28N3O+ and a molecular weight of 602.72 g/mol. Its IUPAC name is 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

• Compound Name: 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
• PubChem CID: 123525902
• Molecular Formula: C43H28N3O+
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.22
• IUPAC Name: 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
• SMILES: c1ccc(-n2c(-c3ccc(-c4cccc5cc6c(-c7ccc8ccc[n+]9c8c7OC9)cccc6cc45)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C43H28N3O/c1-2-12-33(13-3-1)46-40-17-5-4-16-39(40)44-43(46)30-20-18-28(19-21-30)34-14-6-9-31-26-38-32(25-37(31)34)10-7-15-35(38)36-23-22-29-11-8-24-45-27-47-42(36)41(29)45/h1-26H,27H2/q+1
• InChIKey: KAXBUJHZXTWWOQ-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

The IUPAC name of 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 123525902) is 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

What is the SMILES notation for 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

The canonical SMILES for 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is c1ccc(-n2c(-c3ccc(-c4cccc5cc6c(-c7ccc8ccc[n+]9c8c7OC9)cccc6cc45)cc3)nc3ccccc32)cc1.

What is the InChIKey of 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

The InChIKey is KAXBUJHZXTWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N3O/c1-2-12-33(13-3-1)46-40-17-5-4-16-39(40)44-43(46)30-20-18-28(19-21-30)34-14-6-9-31-26-38-32(25-37(31)34)10-7-15-35(38)36-23-22-29-11-8-24-45-27-47-42(36)41(29)45/h1-26H,27H2/q+1.

What are the key properties of 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 602.72 g/mol, XLogP of 10.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 123525902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).