[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone

C30H38N2O5 — CID 12040484

IUPAC[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone
SMILESCCCCCC1CCC(C2CCC(c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C30H38N2O5/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)28-19-16-26(20-29(28)32(36)37)30(33)25-14-17-27(18-15-25)31(34)35/h14-24H,2-13H2,1H3
InChIKeyOOLGKVZOQJKNLA-UHFFFAOYSA-N
MW506.64 g/mol
LogP8.39
Rot. Bonds10

About [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone

[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone (PubChem CID 12040484) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone
PubChem CID12040484
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone
SMILESCCCCCC1CCC(C2CCC(c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C30H38N2O5/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)28-19-16-26(20-29(28)32(36)37)30(33)25-14-17-27(18-15-25)31(34)35/h14-24H,2-13H2,1H3
InChIKeyOOLGKVZOQJKNLA-UHFFFAOYSA-N
XLogP8.39
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N'-(4-nitrobenzoyl)-4-(4-pentylcyclohexyl)benzohydrazide
CID 4207531
1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 139915484
2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene
CID 139948034
3-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 142282401
(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate
CID 24526792
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone (CID 12040484) is [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone is CCCCCC1CCC(C2CCC(c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone?
The InChIKey is OOLGKVZOQJKNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)28-19-16-26(20-29(28)32(36)37)30(33)25-14-17-27(18-15-25)31(34)35/h14-24H,2-13H2,1H3.
What are the key properties of [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone?
[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone has a molecular weight of 506.64 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 12040484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).