2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium

C43H38FN2S+ — CID 167365076

IUPAC2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
SMILESCc1ccc2c(sc3cc(F)ccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C43H38FN2S/c1-25(2)35-22-30(28-12-8-7-9-13-28)23-36(26(3)4)40(35)46-41-32-15-11-10-14-29(32)17-21-37(41)45(6)43(46)39-27(5)16-19-34-33-20-18-31(44)24-38(33)47-42(34)39/h7-26H,1-6H3/q+1
InChIKeyZTZGIPYLIAONDY-UHFFFAOYSA-N
MW633.86 g/mol
LogP12.00
Rot. Bonds5

About 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium

2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium (PubChem CID 167365076) has the molecular formula C43H38FN2S+ and a molecular weight of 633.86 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
PubChem CID167365076
Molecular FormulaC43H38FN2S+
Molecular Weight633.86 g/mol
Exact Mass633.27
IUPAC Name2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
SMILESCc1ccc2c(sc3cc(F)ccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C
InChIInChI=1S/C43H38FN2S/c1-25(2)35-22-30(28-12-8-7-9-13-28)23-36(26(3)4)40(35)46-41-32-15-11-10-14-29(32)17-21-37(41)45(6)43(46)39-27(5)16-19-34-33-20-18-31(44)24-38(33)47-42(34)39/h7-26H,1-6H3/q+1
InChIKeyZTZGIPYLIAONDY-UHFFFAOYSA-N
XLogP12.00
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.86
LogP ≤ 512.00
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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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium (CID 167365076) is 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium is Cc1ccc2c(sc3cc(F)ccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c3ccccc3ccc2[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
The InChIKey is ZTZGIPYLIAONDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38FN2S/c1-25(2)35-22-30(28-12-8-7-9-13-28)23-36(26(3)4)40(35)46-41-32-15-11-10-14-29(32)17-21-37(41)45(6)43(46)39-27(5)16-19-34-33-20-18-31(44)24-38(33)47-42(34)39/h7-26H,1-6H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium?
2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium has a molecular weight of 633.86 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzothiophen-4-yl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium is sourced from PubChem (CID 167365076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).