2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene

C31H40 — CID 174758892

IUPAC2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene
SMILESCCCCCC1CCC(c2cc3ccccc3c3ccc4c(c23)CCC(CC)C4)CC1
InChIInChI=1S/C31H40/c1-3-5-6-9-23-12-15-24(16-13-23)30-21-25-10-7-8-11-27(25)29-19-17-26-20-22(4-2)14-18-28(26)31(29)30/h7-8,10-11,17,19,21-24H,3-6,9,12-16,18,20H2,1-2H3
InChIKeyCLPDMZAGQZMWFI-UHFFFAOYSA-N
MW412.66 g/mol
LogP9.36
Rot. Bonds6

About 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene

2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174758892) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174758892
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene
SMILESCCCCCC1CCC(c2cc3ccccc3c3ccc4c(c23)CCC(CC)C4)CC1
InChIInChI=1S/C31H40/c1-3-5-6-9-23-12-15-24(16-13-23)30-21-25-10-7-8-11-27(25)29-19-17-26-20-22(4-2)14-18-28(26)31(29)30/h7-8,10-11,17,19,21-24H,3-6,9,12-16,18,20H2,1-2H3
InChIKeyCLPDMZAGQZMWFI-UHFFFAOYSA-N
XLogP9.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-(4-hexylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500147
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
1-bromo-2-(4-pentylcyclohexyl)benzene
CID 68659349
2-nonyl-1,2,3,4-tetrahydroxanthen-10-ium
CID 21312472
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653
9,10-dimethoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
CID 153323217
2-butyl-6-(4-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 20500349
5-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865107
5-fluoro-2-hexyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865631

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene (CID 174758892) is 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene is CCCCCC1CCC(c2cc3ccccc3c3ccc4c(c23)CCC(CC)C4)CC1.
What is the InChIKey of 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is CLPDMZAGQZMWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40/c1-3-5-6-9-23-12-15-24(16-13-23)30-21-25-10-7-8-11-27(25)29-19-17-26-20-22(4-2)14-18-28(26)31(29)30/h7-8,10-11,17,19,21-24H,3-6,9,12-16,18,20H2,1-2H3.
What are the key properties of 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene?
2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 412.66 g/mol, XLogP of 9.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-pentylcyclohexyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174758892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).