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

C46H39N2S+ — CID 176814896

IUPAC3-[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
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)sc2c(-c3[nH]c5ccccc5[n+]3-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/p+1/i5D3
InChIKeyBINKAPYNHGPWAE-VPYROQPTSA-O
MW654.92 g/mol
LogP13.01
Rot. Bonds6

About 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

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 (PubChem CID 176814896) has the molecular formula C46H39N2S+ and a molecular weight of 654.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176814896
Molecular FormulaC46H39N2S+
Molecular Weight654.92 g/mol
Exact Mass654.30
IUPAC Name3-[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
SMILES[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)sc2c(-c3[nH]c5ccccc5[n+]3-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/p+1/i5D3
InChIKeyBINKAPYNHGPWAE-VPYROQPTSA-O
XLogP13.01
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]-1H-benzimidazol-3-ium
CID 176814707
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
4-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426044
2-[7-(trideuteriomethyl)dibenzothiophen-4-yl]pyridine
CID 155612463
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
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 170411136
8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline
CID 155318242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)sc2c(-c3[nH]c5ccccc5[n+]3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)cccc24)c1.
What is the InChIKey of 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?
The InChIKey is BINKAPYNHGPWAE-VPYROQPTSA-O. 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/p+1/i5D3.
What are the key properties of 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?
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 has a molecular weight of 654.92 g/mol, XLogP of 13.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176814896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).