1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium

C43H39N2S+ — CID 167365117

IUPAC1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
SMILESCc1cc2sc3cc(-c4ccccc4)ccc3c2cc1-c1n(-c2c(C(C)C)cc3ccccc3c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C43H39N2S/c1-26(2)34-23-31-16-10-11-17-32(31)41(27(3)4)42(34)45-38-19-13-12-18-37(38)44(6)43(45)35-25-36-33-21-20-30(29-14-8-7-9-15-29)24-40(33)46-39(36)22-28(35)5/h7-27H,1-6H3/q+1
InChIKeyPKTWGMSWHSUUHR-UHFFFAOYSA-N
MW615.87 g/mol
LogP11.87
Rot. Bonds5

About 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium

1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium (PubChem CID 167365117) has the molecular formula C43H39N2S+ and a molecular weight of 615.87 g/mol. Its IUPAC name is 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
PubChem CID167365117
Molecular FormulaC43H39N2S+
Molecular Weight615.87 g/mol
Exact Mass615.28
IUPAC Name1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
SMILESCc1cc2sc3cc(-c4ccccc4)ccc3c2cc1-c1n(-c2c(C(C)C)cc3ccccc3c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C43H39N2S/c1-26(2)34-23-31-16-10-11-17-32(31)41(27(3)4)42(34)45-38-19-13-12-18-37(38)44(6)43(45)35-25-36-33-21-20-30(29-14-8-7-9-15-29)24-40(33)46-39(36)22-28(35)5/h7-27H,1-6H3/q+1
InChIKeyPKTWGMSWHSUUHR-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

1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
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
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,4-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,5-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 160805817
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158080257
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
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
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium?
The IUPAC name of 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium (CID 167365117) is 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium.
What is the SMILES notation for 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium?
The canonical SMILES for 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium is Cc1cc2sc3cc(-c4ccccc4)ccc3c2cc1-c1n(-c2c(C(C)C)cc3ccccc3c2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium?
The InChIKey is PKTWGMSWHSUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N2S/c1-26(2)34-23-31-16-10-11-17-32(31)41(27(3)4)42(34)45-38-19-13-12-18-37(38)44(6)43(45)35-25-36-33-21-20-30(29-14-8-7-9-15-29)24-40(33)46-39(36)22-28(35)5/h7-27H,1-6H3/q+1.
What are the key properties of 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium?
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)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 1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium is sourced from PubChem (CID 167365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).