1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene

C30H40N2O4 — CID 139915484

IUPAC1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)CC2)CC1
InChIInChI=1S/C30H40N2O4/c1-2-3-4-5-22-6-10-25(11-7-22)27-14-16-28(17-15-27)26-12-8-23(9-13-26)18-24-19-29(31(33)34)21-30(20-24)32(35)36/h8-9,12-13,19-22,25,27-28H,2-7,10-11,14-18H2,1H3
InChIKeyZLJUBHMDUBAJSI-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.75
Rot. Bonds10

About 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene

1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene (PubChem CID 139915484) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene.

Molecular Properties

Compound Name1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
PubChem CID139915484
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)CC2)CC1
InChIInChI=1S/C30H40N2O4/c1-2-3-4-5-22-6-10-25(11-7-22)27-14-16-28(17-15-27)26-12-8-23(9-13-26)18-24-19-29(31(33)34)21-30(20-24)32(35)36/h8-9,12-13,19-22,25,27-28H,2-7,10-11,14-18H2,1H3
InChIKeyZLJUBHMDUBAJSI-UHFFFAOYSA-N
XLogP8.75
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene with MolForge

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Related Compounds

N'-(4-nitrobenzoyl)-4-(4-pentylcyclohexyl)benzohydrazide
CID 4207531
2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene
CID 139948034
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
1-methyl-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 58932728
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene?
The IUPAC name of 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene (CID 139915484) is 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene.
What is the SMILES notation for 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene?
The canonical SMILES for 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3)CC2)CC1.
What is the InChIKey of 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene?
The InChIKey is ZLJUBHMDUBAJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-2-3-4-5-22-6-10-25(11-7-22)27-14-16-28(17-15-27)26-12-8-23(9-13-26)18-24-19-29(31(33)34)21-30(20-24)32(35)36/h8-9,12-13,19-22,25,27-28H,2-7,10-11,14-18H2,1H3.
What are the key properties of 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene?
1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene has a molecular weight of 492.66 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene is sourced from PubChem (CID 139915484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).