1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene

C30H43Cl — CID 139911109

IUPAC1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCCCCC1CCC(c2ccc(-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C30H43Cl/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)27-21-23-28(24-22-27)29-15-12-13-16-30(29)31/h12-13,15-16,21-26H,2-11,14,17-20H2,1H3
InChIKeyYJCIJLDUNUMOBU-UHFFFAOYSA-N
MW439.13 g/mol
LogP10.59
Rot. Bonds13

About 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene

1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene (PubChem CID 139911109) has the molecular formula C30H43Cl and a molecular weight of 439.13 g/mol. Its IUPAC name is 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
PubChem CID139911109
Molecular FormulaC30H43Cl
Molecular Weight439.13 g/mol
Exact Mass438.31
IUPAC Name1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCCCCC1CCC(c2ccc(-c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C30H43Cl/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)27-21-23-28(24-22-27)29-15-12-13-16-30(29)31/h12-13,15-16,21-26H,2-11,14,17-20H2,1H3
InChIKeyYJCIJLDUNUMOBU-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.13
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-[4-(4-ethylcyclohexyl)phenyl]benzene
CID 139911116
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 142630350
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-chloro-1-(4-fluorophenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 102152467
4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 138691001
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
3-[4-(4-pentylcyclohexyl)phenyl]-5-[2-[4-(4-pentylcyclohexyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 4260487
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene (CID 139911109) is 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene is CCCCCCCCCCCCC1CCC(c2ccc(-c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene?
The InChIKey is YJCIJLDUNUMOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43Cl/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)27-21-23-28(24-22-27)29-15-12-13-16-30(29)31/h12-13,15-16,21-26H,2-11,14,17-20H2,1H3.
What are the key properties of 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene?
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene has a molecular weight of 439.13 g/mol, XLogP of 10.59, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 139911109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).