bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron

C48H48CrN9O10 — CID 154734702

IUPACbis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron
SMILESC1CCC(NC2CCCCC2)CC1.CC(=O)Nc1cccc2ccc([O-])c(/N=N/c3cc([N+](=O)[O-])ccc3[O-])c12.CC(=O)Nc1cccc2ccc([O-])c(/N=N/c3cc([N+](=O)[O-])ccc3[O-])c12.[Cr+3].[H+]
InChIInChI=1S/2C18H14N4O5.C12H23N.Cr/c2*1-10(23)19-13-4-2-3-11-5-7-16(25)18(17(11)13)21-20-14-9-12(22(26)27)6-8-15(14)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-9,24-25H,1H3,(H,19,23);11-13H,1-10H2;/q;;;+3/p-3/b2*21-20+;;
InChIKeyJANIVTYGXPMCQR-XJQIYIKESA-K
MW962.96 g/mol
LogP9.89
Rot. Bonds10

About bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron

bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron (PubChem CID 154734702) has the molecular formula C48H48CrN9O10 and a molecular weight of 962.96 g/mol. Its IUPAC name is bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron.

Molecular Properties

Compound Namebis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron
PubChem CID154734702
Molecular FormulaC48H48CrN9O10
Molecular Weight962.96 g/mol
Exact Mass962.29
IUPAC Namebis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron
SMILESC1CCC(NC2CCCCC2)CC1.CC(=O)Nc1cccc2ccc([O-])c(/N=N/c3cc([N+](=O)[O-])ccc3[O-])c12.CC(=O)Nc1cccc2ccc([O-])c(/N=N/c3cc([N+](=O)[O-])ccc3[O-])c12.[Cr+3].[H+]
InChIInChI=1S/2C18H14N4O5.C12H23N.Cr/c2*1-10(23)19-13-4-2-3-11-5-7-16(25)18(17(11)13)21-20-14-9-12(22(26)27)6-8-15(14)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-9,24-25H,1H3,(H,19,23);11-13H,1-10H2;/q;;;+3/p-3/b2*21-20+;;
InChIKeyJANIVTYGXPMCQR-XJQIYIKESA-K
XLogP9.89
TPSA298.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.96
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(cyclohexylamino)phenyl]acetamide
CID 88777406
sodium;chromium(3+);1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate;1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 86290247
N-(8-hydroxy-6-nitronaphthalen-1-yl)acetamide
CID 163233140
2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
CID 8684631
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
N-[5-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265
sodium;chromium(3+);2-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]-4-methylsulfonylphenolate;1-methoxy-N-[8-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-7-oxidonaphthalen-1-yl]methanimidate
CID 170840375
N-[2-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methylphenyl]acetamide
CID 135601372
2-(cyclohexylamino)-5-nitro-N-(4-nitrophenyl)benzamide
CID 3695480
[2-(cyclohexylamino)-5-nitrophenyl]-phenylmethanone
CID 624667
chromium(3+);hydron;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 154734666

Frequently Asked Questions

What is the IUPAC name of bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron?
The IUPAC name of bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron (CID 154734702) is bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron.
What is the SMILES notation for bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron?
The canonical SMILES for bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron is C1CCC(NC2CCCCC2)CC1.CC(=O)Nc1cccc2ccc([O-])c(/N=N/c3cc([N+](=O)[O-])ccc3[O-])c12.CC(=O)Nc1cccc2ccc([O-])c(/N=N/c3cc([N+](=O)[O-])ccc3[O-])c12.[Cr+3].[H+].
What is the InChIKey of bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron?
The InChIKey is JANIVTYGXPMCQR-XJQIYIKESA-K. The full InChI is InChI=1S/2C18H14N4O5.C12H23N.Cr/c2*1-10(23)19-13-4-2-3-11-5-7-16(25)18(17(11)13)21-20-14-9-12(22(26)27)6-8-15(14)24;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2*2-9,24-25H,1H3,(H,19,23);11-13H,1-10H2;/q;;;+3/p-3/b2*21-20+;;.
What are the key properties of bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron?
bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron has a molecular weight of 962.96 g/mol, XLogP of 9.89, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-acetamido-1-[(5-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate);chromium(3+);N-cyclohexylcyclohexanamine;hydron is sourced from PubChem (CID 154734702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).