4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde

C65H39Cl7F4N6O3 — CID 167547544

IUPAC4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde
SMILESClc1cc2nc(-c3cccc4ccccc34)[nH]c2cc1Cl.Nc1cc(Cl)c(Cl)cc1N.O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc3ccccc23)nc2cc(Cl)c(Cl)cc21.O=Cc1cccc2ccccc12
InChIInChI=1S/C24H12Cl2F2N2O.C17H10Cl2N2.C11H8O.C7H3ClF2O.C6H6Cl2N2/c25-17-11-21-22(12-18(17)26)30(24(31)14-8-9-19(27)20(28)10-14)23(29-21)16-7-3-5-13-4-1-2-6-15(13)16;18-13-8-15-16(9-14(13)19)21-17(20-15)12-7-3-5-10-4-1-2-6-11(10)12;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7(11)4-1-2-5(9)6(10)3-4;7-3-1-5(9)6(10)2-4(3)8/h1-12H;1-9H,(H,20,21);1-8H;1-3H;1-2H,9-10H2
InChIKeyBZFSPCSOCIXAQC-UHFFFAOYSA-N
MW1276.23 g/mol
LogP19.97
Rot. Bonds5

About 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde

4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde (PubChem CID 167547544) has the molecular formula C65H39Cl7F4N6O3 and a molecular weight of 1276.23 g/mol. Its IUPAC name is 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde
PubChem CID167547544
Molecular FormulaC65H39Cl7F4N6O3
Molecular Weight1276.23 g/mol
Exact Mass1272.08
IUPAC Name4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde
SMILESClc1cc2nc(-c3cccc4ccccc34)[nH]c2cc1Cl.Nc1cc(Cl)c(Cl)cc1N.O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc3ccccc23)nc2cc(Cl)c(Cl)cc21.O=Cc1cccc2ccccc12
InChIInChI=1S/C24H12Cl2F2N2O.C17H10Cl2N2.C11H8O.C7H3ClF2O.C6H6Cl2N2/c25-17-11-21-22(12-18(17)26)30(24(31)14-8-9-19(27)20(28)10-14)23(29-21)16-7-3-5-13-4-1-2-6-15(13)16;18-13-8-15-16(9-14(13)19)21-17(20-15)12-7-3-5-10-4-1-2-6-11(10)12;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7(11)4-1-2-5(9)6(10)3-4;7-3-1-5(9)6(10)2-4(3)8/h1-12H;1-9H,(H,20,21);1-8H;1-3H;1-2H,9-10H2
InChIKeyBZFSPCSOCIXAQC-UHFFFAOYSA-N
XLogP19.97
TPSA149.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.23
LogP ≤ 519.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde?
The IUPAC name of 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde (CID 167547544) is 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde.
What is the SMILES notation for 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde?
The canonical SMILES for 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde is Clc1cc2nc(-c3cccc4ccccc34)[nH]c2cc1Cl.Nc1cc(Cl)c(Cl)cc1N.O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2cccc3ccccc23)nc2cc(Cl)c(Cl)cc21.O=Cc1cccc2ccccc12.
What is the InChIKey of 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde?
The InChIKey is BZFSPCSOCIXAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2F2N2O.C17H10Cl2N2.C11H8O.C7H3ClF2O.C6H6Cl2N2/c25-17-11-21-22(12-18(17)26)30(24(31)14-8-9-19(27)20(28)10-14)23(29-21)16-7-3-5-13-4-1-2-6-15(13)16;18-13-8-15-16(9-14(13)19)21-17(20-15)12-7-3-5-10-4-1-2-6-11(10)12;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7(11)4-1-2-5(9)6(10)3-4;7-3-1-5(9)6(10)2-4(3)8/h1-12H;1-9H,(H,20,21);1-8H;1-3H;1-2H,9-10H2.
What are the key properties of 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde?
4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde has a molecular weight of 1276.23 g/mol, XLogP of 19.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichlorobenzene-1,2-diamine;5,6-dichloro-2-naphthalen-1-yl-1H-benzimidazole;(5,6-dichloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone;3,4-difluorobenzoyl chloride;naphthalene-1-carbaldehyde is sourced from PubChem (CID 167547544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).