1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole

C46H38N2S — CID 176814821

IUPAC1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)sc2c(-c3nc5ccccc5n3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)cccc24)c1
InChIInChI=1S/C46H38N2S/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-17-10-9-16-41(42)47-46(48)36-15-11-14-35-40-23-32-20-19-31-22-29(5)18-21-34(31)39(32)26-43(40)49-45(35)36/h6-28H,1-5H3/i5D3
InChIKeyBINKAPYNHGPWAE-VPYROQPTSA-N
MW653.91 g/mol
LogP13.59
Rot. Bonds6

About 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole (PubChem CID 176814821) has the molecular formula C46H38N2S and a molecular weight of 653.91 g/mol. Its IUPAC name is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole.

Molecular Properties

Compound Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
PubChem CID176814821
Molecular FormulaC46H38N2S
Molecular Weight653.91 g/mol
Exact Mass653.29
IUPAC Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)sc2c(-c3nc5ccccc5n3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)cccc24)c1
InChIInChI=1S/C46H38N2S/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-17-10-9-16-41(42)47-46(48)36-15-11-14-35-40-23-32-20-19-31-22-29(5)18-21-34(31)39(32)26-43(40)49-45(35)36/h6-28H,1-5H3/i5D3
InChIKeyBINKAPYNHGPWAE-VPYROQPTSA-N
XLogP13.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 156669015
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene
CID 176823158
3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]-1H-benzimidazol-3-ium
CID 176814896
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284
iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659595
2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 159199965
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
2-(8-methyldibenzothiophen-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657347
9-dibenzothiophen-4-yl-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole
CID 156657666
18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 176823604
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole?
The IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole (CID 176814821) is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole.
What is the SMILES notation for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole?
The canonical SMILES for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole is [2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)sc2c(-c3nc5ccccc5n3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)cccc24)c1.
What is the InChIKey of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole?
The InChIKey is BINKAPYNHGPWAE-VPYROQPTSA-N. The full InChI is InChI=1S/C46H38N2S/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-17-10-9-16-41(42)47-46(48)36-15-11-14-35-40-23-32-20-19-31-22-29(5)18-21-34(31)39(32)26-43(40)49-45(35)36/h6-28H,1-5H3/i5D3.
What are the key properties of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole?
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole has a molecular weight of 653.91 g/mol, XLogP of 13.59, 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-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole is sourced from PubChem (CID 176814821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).