5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde

C95H83Cl5N8O6 — CID 167608004

IUPAC5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde
SMILESC.C.C.COc1ccc(CCl)cc1.COc1ccc(Cn2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.COc1ccc(Cn2c(-c3cccc4ccccc34)nc3ccc(Cl)cc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc2ccccc12
InChIInChI=1S/2C25H19ClN2O.C17H11ClN2.C11H8O.C8H9ClO.C6H5ClN2O2.3CH4/c1-29-20-12-9-17(10-13-20)16-28-24-14-11-19(26)15-23(24)27-25(28)22-8-4-6-18-5-2-3-7-21(18)22;1-29-20-12-9-17(10-13-20)16-28-24-15-19(26)11-14-23(24)27-25(28)22-8-4-6-18-5-2-3-7-21(18)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-5(8)6(3-4)9(10)11;;;/h2*2-15H,16H2,1H3;1-10H,(H,19,20);1-8H;2-5H,6H2,1H3;1-3H,8H2;3*1H4
InChIKeyKQMZFAVOVBOZEZ-UHFFFAOYSA-N
MW1610.02 g/mol
LogP27.00
Rot. Bonds13

About 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde

5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde (PubChem CID 167608004) has the molecular formula C95H83Cl5N8O6 and a molecular weight of 1610.02 g/mol. Its IUPAC name is 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde
PubChem CID167608004
Molecular FormulaC95H83Cl5N8O6
Molecular Weight1610.02 g/mol
Exact Mass1606.49
IUPAC Name5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde
SMILESC.C.C.COc1ccc(CCl)cc1.COc1ccc(Cn2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.COc1ccc(Cn2c(-c3cccc4ccccc34)nc3ccc(Cl)cc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc2ccccc12
InChIInChI=1S/2C25H19ClN2O.C17H11ClN2.C11H8O.C8H9ClO.C6H5ClN2O2.3CH4/c1-29-20-12-9-17(10-13-20)16-28-24-14-11-19(26)15-23(24)27-25(28)22-8-4-6-18-5-2-3-7-21(18)22;1-29-20-12-9-17(10-13-20)16-28-24-15-19(26)11-14-23(24)27-25(28)22-8-4-6-18-5-2-3-7-21(18)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-5(8)6(3-4)9(10)11;;;/h2*2-15H,16H2,1H3;1-10H,(H,19,20);1-8H;2-5H,6H2,1H3;1-3H,8H2;3*1H4
InChIKeyKQMZFAVOVBOZEZ-UHFFFAOYSA-N
XLogP27.00
TPSA178.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.02
LogP ≤ 527.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde?
The IUPAC name of 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde (CID 167608004) is 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde.
What is the SMILES notation for 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde?
The canonical SMILES for 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde is C.C.C.COc1ccc(CCl)cc1.COc1ccc(Cn2c(-c3cccc4ccccc34)nc3cc(Cl)ccc32)cc1.COc1ccc(Cn2c(-c3cccc4ccccc34)nc3ccc(Cl)cc32)cc1.Clc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=Cc1cccc2ccccc12.
What is the InChIKey of 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde?
The InChIKey is KQMZFAVOVBOZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19ClN2O.C17H11ClN2.C11H8O.C8H9ClO.C6H5ClN2O2.3CH4/c1-29-20-12-9-17(10-13-20)16-28-24-14-11-19(26)15-23(24)27-25(28)22-8-4-6-18-5-2-3-7-21(18)22;1-29-20-12-9-17(10-13-20)16-28-24-15-19(26)11-14-23(24)27-25(28)22-8-4-6-18-5-2-3-7-21(18)22;18-12-8-9-15-16(10-12)20-17(19-15)14-7-3-5-11-4-1-2-6-13(11)14;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-5(8)6(3-4)9(10)11;;;/h2*2-15H,16H2,1H3;1-10H,(H,19,20);1-8H;2-5H,6H2,1H3;1-3H,8H2;3*1H4.
What are the key properties of 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde?
5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde has a molecular weight of 1610.02 g/mol, XLogP of 27.00, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;6-chloro-1-[(4-methoxyphenyl)methyl]-2-naphthalen-1-ylbenzimidazole;1-(chloromethyl)-4-methoxybenzene;6-chloro-2-naphthalen-1-yl-1H-benzimidazole;4-chloro-2-nitroaniline;methane;naphthalene-1-carbaldehyde is sourced from PubChem (CID 167608004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).