(2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole

C35H48Cl4N4 — CID 171349334

IUPAC(2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole
SMILESCCCCCN1/C(=C\C=C\C2N(CCCC)c3cc(Cl)c(Cl)cc3N2CCCCC)N(CCCC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C35H48Cl4N4/c1-5-9-13-20-42-32-24-28(38)26(36)22-30(32)40(18-11-7-3)34(42)16-15-17-35-41(19-12-8-4)31-23-27(37)29(39)25-33(31)43(35)21-14-10-6-2/h15-17,22-25,34H,5-14,18-21H2,1-4H3/b16-15+,35-17-
InChIKeyHIUJYADTHSESKZ-OFUOZZSGSA-N
MW666.61 g/mol
LogP11.96
Rot. Bonds16

About (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole

(2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole (PubChem CID 171349334) has the molecular formula C35H48Cl4N4 and a molecular weight of 666.61 g/mol. Its IUPAC name is (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole.

Molecular Properties

Compound Name(2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole
PubChem CID171349334
Molecular FormulaC35H48Cl4N4
Molecular Weight666.61 g/mol
Exact Mass664.26
IUPAC Name(2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole
SMILESCCCCCN1/C(=C\C=C\C2N(CCCC)c3cc(Cl)c(Cl)cc3N2CCCCC)N(CCCC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C35H48Cl4N4/c1-5-9-13-20-42-32-24-28(38)26(36)22-30(32)40(18-11-7-3)34(42)16-15-17-35-41(19-12-8-4)31-23-27(37)29(39)25-33(31)43(35)21-14-10-6-2/h15-17,22-25,34H,5-14,18-21H2,1-4H3/b16-15+,35-17-
InChIKeyHIUJYADTHSESKZ-OFUOZZSGSA-N
XLogP11.96
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole?
The IUPAC name of (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole (CID 171349334) is (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole.
What is the SMILES notation for (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole?
The canonical SMILES for (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole is CCCCCN1/C(=C\C=C\C2N(CCCC)c3cc(Cl)c(Cl)cc3N2CCCCC)N(CCCC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole?
The InChIKey is HIUJYADTHSESKZ-OFUOZZSGSA-N. The full InChI is InChI=1S/C35H48Cl4N4/c1-5-9-13-20-42-32-24-28(38)26(36)22-30(32)40(18-11-7-3)34(42)16-15-17-35-41(19-12-8-4)31-23-27(37)29(39)25-33(31)43(35)21-14-10-6-2/h15-17,22-25,34H,5-14,18-21H2,1-4H3/b16-15+,35-17-.
What are the key properties of (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole?
(2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole has a molecular weight of 666.61 g/mol, XLogP of 11.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-pentyl-2H-benzimidazol-2-yl)prop-2-enylidene]-5,6-dichloro-3-pentylbenzimidazole is sourced from PubChem (CID 171349334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).