12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C44H27N5 — CID 118330831

About 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330831) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118330831
• Molecular Formula: C44H27N5
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.23
• IUPAC Name: 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-n2c(-c3cccc(-n4c5ccccc5c5ccc6c(nc7c8ccccc8c8ccccc8n67)c54)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C44H27N5/c1-2-14-29(15-3-1)48-39-24-11-8-21-36(39)45-43(48)28-13-12-16-30(27-28)47-37-22-9-7-19-33(37)34-25-26-40-41(42(34)47)46-44-35-20-5-4-17-31(35)32-18-6-10-23-38(32)49(40)44/h1-27H
• InChIKey: TTXJGJZAUUJBET-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 40.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118330831) is 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is c1ccc(-n2c(-c3cccc(-n4c5ccccc5c5ccc6c(nc7c8ccccc8c8ccccc8n67)c54)c3)nc3ccccc32)cc1.

What is the InChIKey of 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The InChIKey is TTXJGJZAUUJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-2-14-29(15-3-1)48-39-24-11-8-21-36(39)45-43(48)28-13-12-16-30(27-28)47-37-22-9-7-19-33(37)34-25-26-40-41(42(34)47)46-44-35-20-5-4-17-31(35)32-18-6-10-23-38(32)49(40)44/h1-27H.

What are the key properties of 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 625.74 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).