2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene

C31H50 — CID 140510770

IUPAC2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
SMILESCC1(C)C2CC(C=CC3CCCCC3)CCC2C2CCC(C=CC3CCCCC3)CC21
InChIInChI=1S/C31H50/c1-31(2)29-21-25(15-13-23-9-5-3-6-10-23)17-19-27(29)28-20-18-26(22-30(28)31)16-14-24-11-7-4-8-12-24/h13-16,23-30H,3-12,17-22H2,1-2H3
InChIKeyHUKMDIJXWMKMOL-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.36
Rot. Bonds4

About 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene

2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene (PubChem CID 140510770) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene.

Molecular Properties

Compound Name2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
PubChem CID140510770
Molecular FormulaC31H50
Molecular Weight422.74 g/mol
Exact Mass422.39
IUPAC Name2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
SMILESCC1(C)C2CC(C=CC3CCCCC3)CCC2C2CCC(C=CC3CCCCC3)CC21
InChIInChI=1S/C31H50/c1-31(2)29-21-25(15-13-23-9-5-3-6-10-23)17-19-27(29)28-20-18-26(22-30(28)31)16-14-24-11-7-4-8-12-24/h13-16,23-30H,3-12,17-22H2,1-2H3
InChIKeyHUKMDIJXWMKMOL-UHFFFAOYSA-N
XLogP9.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
The IUPAC name of 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene (CID 140510770) is 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene.
What is the SMILES notation for 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
The canonical SMILES for 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene is CC1(C)C2CC(C=CC3CCCCC3)CCC2C2CCC(C=CC3CCCCC3)CC21.
What is the InChIKey of 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
The InChIKey is HUKMDIJXWMKMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50/c1-31(2)29-21-25(15-13-23-9-5-3-6-10-23)17-19-27(29)28-20-18-26(22-30(28)31)16-14-24-11-7-4-8-12-24/h13-16,23-30H,3-12,17-22H2,1-2H3.
What are the key properties of 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene has a molecular weight of 422.74 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene is sourced from PubChem (CID 140510770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).