1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene

C31H38 — CID 173257088

IUPAC1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene
SMILESCCCCCC1CCC(c2cccc(-c3ccccc3-c3cccc(CC)c3)c2)CC1
InChIInChI=1S/C31H38/c1-3-5-6-11-25-18-20-26(21-19-25)27-13-10-15-29(23-27)31-17-8-7-16-30(31)28-14-9-12-24(4-2)22-28/h7-10,12-17,22-23,25-26H,3-6,11,18-21H2,1-2H3
InChIKeyCQJZYMGOGZVBEQ-UHFFFAOYSA-N
MW410.65 g/mol
LogP9.44
Rot. Bonds8

About 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene

1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 173257088) has the molecular formula C31H38 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene
PubChem CID173257088
Molecular FormulaC31H38
Molecular Weight410.65 g/mol
Exact Mass410.30
IUPAC Name1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene
SMILESCCCCCC1CCC(c2cccc(-c3ccccc3-c3cccc(CC)c3)c2)CC1
InChIInChI=1S/C31H38/c1-3-5-6-11-25-18-20-26(21-19-25)27-13-10-15-29(23-27)31-17-8-7-16-30(31)28-14-9-12-24(4-2)22-28/h7-10,12-17,22-23,25-26H,3-6,11,18-21H2,1-2H3
InChIKeyCQJZYMGOGZVBEQ-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 59.44
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-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
CID 18647585
1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706
2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109
1-ethyl-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724446
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-3-fluorobenzene
CID 139725252
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
The IUPAC name of 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene (CID 173257088) is 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene is CCCCCC1CCC(c2cccc(-c3ccccc3-c3cccc(CC)c3)c2)CC1.
What is the InChIKey of 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
The InChIKey is CQJZYMGOGZVBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38/c1-3-5-6-11-25-18-20-26(21-19-25)27-13-10-15-29(23-27)31-17-8-7-16-30(31)28-14-9-12-24(4-2)22-28/h7-10,12-17,22-23,25-26H,3-6,11,18-21H2,1-2H3.
What are the key properties of 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 410.65 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(4-pentylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 173257088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).