1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole

C30H30N2S — CID 24882246

IUPAC1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole
SMILESCCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C30H30N2S/c1-4-5-19-32-27-9-7-6-8-26(27)31-29(32)24-15-12-22(13-16-24)10-11-23-14-17-28-25(21-23)30(2,3)18-20-33-28/h6-9,12-17,21H,4-5,18-20H2,1-3H3
InChIKeyLUZRQRXJENDANL-UHFFFAOYSA-N
MW450.65 g/mol
LogP7.68
Rot. Bonds4

About 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole

1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole (PubChem CID 24882246) has the molecular formula C30H30N2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole
PubChem CID24882246
Molecular FormulaC30H30N2S
Molecular Weight450.65 g/mol
Exact Mass450.21
IUPAC Name1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole
SMILESCCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C30H30N2S/c1-4-5-19-32-27-9-7-6-8-26(27)31-29(32)24-15-12-22(13-16-24)10-11-23-14-17-28-25(21-23)30(2,3)18-20-33-28/h6-9,12-17,21H,4-5,18-20H2,1-3H3
InChIKeyLUZRQRXJENDANL-UHFFFAOYSA-N
XLogP7.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole?
The IUPAC name of 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole (CID 24882246) is 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole.
What is the SMILES notation for 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole?
The canonical SMILES for 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole is CCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21.
What is the InChIKey of 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole?
The InChIKey is LUZRQRXJENDANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2S/c1-4-5-19-32-27-9-7-6-8-26(27)31-29(32)24-15-12-22(13-16-24)10-11-23-14-17-28-25(21-23)30(2,3)18-20-33-28/h6-9,12-17,21H,4-5,18-20H2,1-3H3.
What are the key properties of 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole?
1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole has a molecular weight of 450.65 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole is sourced from PubChem (CID 24882246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).