1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole

C50H40N2O — CID 177303045

IUPAC1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12
InChIInChI=1S/C50H40N2O/c1-29(2)40-25-36(32-13-7-6-8-14-32)26-41(30(3)4)47(40)52-48-38-18-12-10-16-34(38)22-24-44(48)51-50(52)39-23-19-31(5)46-43-28-42-35(27-45(43)53-49(39)46)21-20-33-15-9-11-17-37(33)42/h6-30H,1-5H3/i5D3
InChIKeyVQJQYOUBHJAKKK-VPYROQPTSA-N
MW687.90 g/mol
LogP14.27
Rot. Bonds6

About 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole (PubChem CID 177303045) has the molecular formula C50H40N2O and a molecular weight of 687.90 g/mol. Its IUPAC name is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole.

Molecular Properties

Compound Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
PubChem CID177303045
Molecular FormulaC50H40N2O
Molecular Weight687.90 g/mol
Exact Mass687.33
IUPAC Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12
InChIInChI=1S/C50H40N2O/c1-29(2)40-25-36(32-13-7-6-8-14-32)26-41(30(3)4)47(40)52-48-38-18-12-10-16-34(38)22-24-44(48)51-50(52)39-23-19-31(5)46-43-28-42-35(27-45(43)53-49(39)46)21-20-33-15-9-11-17-37(33)42/h6-30H,1-5H3/i5D3
InChIKeyVQJQYOUBHJAKKK-VPYROQPTSA-N
XLogP14.27
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.90
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole
CID 176817289
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-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-bis(trideuteriomethyl)furo[3,2-e]benzimidazole
CID 177303226
6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 177270905
18-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-7-carbonitrile
CID 176617875
CID 177303095
CID 177303095
CID 177303100
CID 177303100
2-(5,6-dimethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 177263309
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 176817370
7-(1,1-dideuterio-2,2-dimethylpropyl)-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-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176817219
18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2,15-bis(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene-7-carbonitrile
CID 176817185
8-[6,6,9,9-tetradeuterio-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-dihydrobenzo[e]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 176817170
2-dibenzofuran-2-yl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
CID 156658880

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole?
The IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole (CID 177303045) is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole.
What is the SMILES notation for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole?
The canonical SMILES for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.
What is the InChIKey of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole?
The InChIKey is VQJQYOUBHJAKKK-VPYROQPTSA-N. The full InChI is InChI=1S/C50H40N2O/c1-29(2)40-25-36(32-13-7-6-8-14-32)26-41(30(3)4)47(40)52-48-38-18-12-10-16-34(38)22-24-44(48)51-50(52)39-23-19-31(5)46-43-28-42-35(27-45(43)53-49(39)46)21-20-33-15-9-11-17-37(33)42/h6-30H,1-5H3/i5D3.
What are the key properties of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole?
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole has a molecular weight of 687.90 g/mol, XLogP of 14.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole is sourced from PubChem (CID 177303045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).