3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium

C43H39N2S+ — CID 167365274

IUPAC3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
SMILESCc1ccc2c(sc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C43H39N2S/c1-26(2)35-24-31(29-14-8-7-9-15-29)25-36(27(3)4)40(35)45-41-32-17-11-10-16-30(32)21-23-37(41)44(6)43(45)39-28(5)20-22-34-33-18-12-13-19-38(33)46-42(34)39/h7-27H,1-6H3/q+1
InChIKeyORSIKOSKCVIIHW-UHFFFAOYSA-N
MW615.87 g/mol
LogP11.87
Rot. Bonds5

About 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium

3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium (PubChem CID 167365274) has the molecular formula C43H39N2S+ and a molecular weight of 615.87 g/mol. Its IUPAC name is 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
PubChem CID167365274
Molecular FormulaC43H39N2S+
Molecular Weight615.87 g/mol
Exact Mass615.28
IUPAC Name3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
SMILESCc1ccc2c(sc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C43H39N2S/c1-26(2)35-24-31(29-14-8-7-9-15-29)25-36(27(3)4)40(35)45-41-32-17-11-10-16-30(32)21-23-37(41)44(6)43(45)39-28(5)20-22-34-33-18-12-13-19-38(33)46-42(34)39/h7-27H,1-6H3/q+1
InChIKeyORSIKOSKCVIIHW-UHFFFAOYSA-N
XLogP11.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.87
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826
2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol
CID 167365005
6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
CID 176823410
1-methyl-2-(5-methyl-1-benzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile
CID 177293843
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
CID 167365117
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
CID 168731035
CID 168731035
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
The IUPAC name of 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium (CID 167365274) is 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium.
What is the SMILES notation for 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
The canonical SMILES for 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium is Cc1ccc2c(sc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C.
What is the InChIKey of 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
The InChIKey is ORSIKOSKCVIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N2S/c1-26(2)35-24-31(29-14-8-7-9-15-29)25-36(27(3)4)40(35)45-41-32-17-11-10-16-30(32)21-23-37(41)44(6)43(45)39-28(5)20-22-34-33-18-12-13-19-38(33)46-42(34)39/h7-27H,1-6H3/q+1.
What are the key properties of 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium has a molecular weight of 615.87 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium is sourced from PubChem (CID 167365274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).