2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene

C31H38N2O4 — CID 139948034

IUPAC2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C#Cc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C31H38N2O4/c1-2-3-4-5-23-6-11-25(12-7-23)27-16-18-28(19-17-27)26-13-8-24(9-14-26)10-15-29-20-21-30(32(34)35)22-31(29)33(36)37/h8-9,13-14,20-23,25,27-28H,2-7,11-12,16-19H2,1H3
InChIKeyGFZZUDOSKVNYPI-UHFFFAOYSA-N
MW502.66 g/mol
LogP8.56
Rot. Bonds8

About 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene

2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene (PubChem CID 139948034) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene
PubChem CID139948034
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C#Cc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C31H38N2O4/c1-2-3-4-5-23-6-11-25(12-7-23)27-16-18-28(19-17-27)26-13-8-24(9-14-26)10-15-29-20-21-30(32(34)35)22-31(29)33(36)37/h8-9,13-14,20-23,25,27-28H,2-7,11-12,16-19H2,1H3
InChIKeyGFZZUDOSKVNYPI-UHFFFAOYSA-N
XLogP8.56
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitro-5-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 139915484
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
N'-(4-nitrobenzoyl)-4-(4-pentylcyclohexyl)benzohydrazide
CID 4207531
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
CID 139761980
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
[3-nitro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-(4-nitrophenyl)methanone
CID 12040484
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837189
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene?
The IUPAC name of 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene (CID 139948034) is 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene?
The canonical SMILES for 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(C#Cc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene?
The InChIKey is GFZZUDOSKVNYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-2-3-4-5-23-6-11-25(12-7-23)27-16-18-28(19-17-27)26-13-8-24(9-14-26)10-15-29-20-21-30(32(34)35)22-31(29)33(36)37/h8-9,13-14,20-23,25,27-28H,2-7,11-12,16-19H2,1H3.
What are the key properties of 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene?
2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene has a molecular weight of 502.66 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139948034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).