2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole

C39H24N2O — CID 156657587

IUPAC2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole
SMILESc1ccc(-c2ccccc2-n2c(-c3ccc4oc5cc6c(ccc7ccccc76)cc5c4c3)nc3ccccc32)cc1
InChIInChI=1S/C39H24N2O/c1-2-10-25(11-3-1)30-14-6-8-16-35(30)41-36-17-9-7-15-34(36)40-39(41)28-20-21-37-32(23-28)33-22-27-19-18-26-12-4-5-13-29(26)31(27)24-38(33)42-37/h1-24H
InChIKeyQGIBOFRZJRHMPM-UHFFFAOYSA-N
MW536.63 g/mol
LogP10.57
Rot. Bonds3

About 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole

2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole (PubChem CID 156657587) has the molecular formula C39H24N2O and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole.

Molecular Properties

Compound Name2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole
PubChem CID156657587
Molecular FormulaC39H24N2O
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC Name2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole
SMILESc1ccc(-c2ccccc2-n2c(-c3ccc4oc5cc6c(ccc7ccccc76)cc5c4c3)nc3ccccc32)cc1
InChIInChI=1S/C39H24N2O/c1-2-10-25(11-3-1)30-14-6-8-16-35(30)41-36-17-9-7-15-34(36)40-39(41)28-20-21-37-32(23-28)33-22-27-19-18-26-12-4-5-13-29(26)31(27)24-38(33)42-37/h1-24H
InChIKeyQGIBOFRZJRHMPM-UHFFFAOYSA-N
XLogP10.57
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole with MolForge

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Related Compounds

1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071084
2-(7-phenyldibenzofuran-2-yl)-1-(3-phenylphenyl)benzimidazole
CID 157379685
1-[2-[9,10-diphenyl-6-[2-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]phenyl]-2-phenylbenzimidazole
CID 58953786
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 166509851
11-phenyl-8-[9-(2-phenylbenzimidazol-1-yl)dibenzofuran-2-yl]benzo[a]carbazole
CID 134594977
1-dibenzofuran-2-yl-2-phenylbenzimidazole
CID 58401031
2-[4-[9,10-bis(naphtho[2,3-b][1]benzofuran-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 118503477
2-(1-fluorodibenzofuran-4-yl)-1-(2-phenylphenyl)benzimidazole
CID 156659191
1-dibenzofuran-2-yl-2-[3-(1-dibenzofuran-2-ylbenzimidazol-2-yl)phenyl]benzimidazole
CID 58037471
14-[2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390362
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991

Frequently Asked Questions

What is the IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole?
The IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole (CID 156657587) is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole.
What is the SMILES notation for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole?
The canonical SMILES for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole is c1ccc(-c2ccccc2-n2c(-c3ccc4oc5cc6c(ccc7ccccc76)cc5c4c3)nc3ccccc32)cc1.
What is the InChIKey of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole?
The InChIKey is QGIBOFRZJRHMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O/c1-2-10-25(11-3-1)30-14-6-8-16-35(30)41-36-17-9-7-15-34(36)40-39(41)28-20-21-37-32(23-28)33-22-27-19-18-26-12-4-5-13-29(26)31(27)24-38(33)42-37/h1-24H.
What are the key properties of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole?
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole has a molecular weight of 536.63 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1-(2-phenylphenyl)benzimidazole is sourced from PubChem (CID 156657587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).