13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene

C46H31N3 — CID 163699798

IUPAC13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene
SMILESC1=CC2C=Cc3c(nc4c(ccc5ccccc54)c3-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)C2C=C1
InChIInChI=1S/C46H31N3/c1-2-12-36(13-3-1)49-42-17-9-8-16-41(42)47-46(49)35-24-20-31(21-25-35)30-18-22-34(23-19-30)43-39-28-26-32-10-4-6-14-37(32)44(39)48-45-38-15-7-5-11-33(38)27-29-40(43)45/h1-29,32,37H
InChIKeyKAAACNBWRSITFQ-UHFFFAOYSA-N
MW625.78 g/mol
LogP11.58
Rot. Bonds4

About 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene

13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene (PubChem CID 163699798) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene.

Molecular Properties

Compound Name13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene
PubChem CID163699798
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene
SMILESC1=CC2C=Cc3c(nc4c(ccc5ccccc54)c3-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)C2C=C1
InChIInChI=1S/C46H31N3/c1-2-12-36(13-3-1)49-42-17-9-8-16-41(42)47-46(49)35-24-20-31(21-25-35)30-18-22-34(23-19-30)43-39-28-26-32-10-4-6-14-37(32)44(39)48-45-38-15-7-5-11-33(38)27-29-40(43)45/h1-29,32,37H
InChIKeyKAAACNBWRSITFQ-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
The IUPAC name of 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene (CID 163699798) is 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene.
What is the SMILES notation for 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
The canonical SMILES for 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene is C1=CC2C=Cc3c(nc4c(ccc5ccccc54)c3-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)C2C=C1.
What is the InChIKey of 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
The InChIKey is KAAACNBWRSITFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-2-12-36(13-3-1)49-42-17-9-8-16-41(42)47-46(49)35-24-20-31(21-25-35)30-18-22-34(23-19-30)43-39-28-26-32-10-4-6-14-37(32)44(39)48-45-38-15-7-5-11-33(38)27-29-40(43)45/h1-29,32,37H.
What are the key properties of 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene?
13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene has a molecular weight of 625.78 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,18,20-decaene is sourced from PubChem (CID 163699798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).