22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C36H25N3 — CID 121475087

IUPAC22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCc1nc2ccccc2n1-c1ccc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C36H25N3/c1-2-33-37-31-17-9-10-18-32(31)39(33)24-21-19-23(20-22-24)36-35-28-14-6-4-12-26(28)25-11-3-5-13-27(25)34(35)29-15-7-8-16-30(29)38-36/h3-22H,2H2,1H3
InChIKeyIEWUKJIOUWFCDZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP9.26
Rot. Bonds3

About 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121475087) has the molecular formula C36H25N3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID121475087
Molecular FormulaC36H25N3
Molecular Weight499.62 g/mol
Exact Mass499.20
IUPAC Name22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCc1nc2ccccc2n1-c1ccc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C36H25N3/c1-2-33-37-31-17-9-10-18-32(31)39(33)24-21-19-23(20-22-24)36-35-28-14-6-4-12-26(28)25-11-3-5-13-27(25)34(35)29-15-7-8-16-30(29)38-36/h3-22H,2H2,1H3
InChIKeyIEWUKJIOUWFCDZ-UHFFFAOYSA-N
XLogP9.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

14-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621742
22-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474855
9-[4-(2-ethylbenzimidazol-1-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621771
2-ethyl-4-[4-[3-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-4-[4-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine;2-ethyl-1-phenyl-4-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]imidazo[4,5-i]phenanthridine
CID 160532793
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
4-(4-bromophenyl)-2-ethyl-1-phenylimidazo[4,5-i]phenanthridine
CID 138576331
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]anthracen-9-yl]-5-phenylphenanthridin-6-one
CID 134576259
CID 174118971
CID 174118971
22-[4-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-(9-naphthalen-1-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158670069
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959
2-ethyl-1-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 153433793

Frequently Asked Questions

What is the IUPAC name of 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121475087) is 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CCc1nc2ccccc2n1-c1ccc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is IEWUKJIOUWFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3/c1-2-33-37-31-17-9-10-18-32(31)39(33)24-21-19-23(20-22-24)36-35-28-14-6-4-12-26(28)25-11-3-5-13-27(25)34(35)29-15-7-8-16-30(29)38-36/h3-22H,2H2,1H3.
What are the key properties of 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 499.62 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121475087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).