2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene

C52H86 — CID 144582460

IUPAC2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
SMILESCCC1(C)C2CCCCC2C2CCC(C3CC(C4CCC5C6CCCCC6C(C)(C)C5C4)CC(C4CCC5C6CCCCC6C(C)(C)C5C4)C3)CC21
InChIInChI=1S/C52H86/c1-7-52(6)46-19-13-10-16-40(46)43-25-22-34(31-49(43)52)37-27-35(32-20-23-41-38-14-8-11-17-44(38)50(2,3)47(41)29-32)26-36(28-37)33-21-24-42-39-15-9-12-18-45(39)51(4,5)48(42)30-33/h32-49H,7-31H2,1-6H3
InChIKeyGSFPCCKCMVGNTO-UHFFFAOYSA-N
MW711.26 g/mol
LogP15.05
Rot. Bonds4

About 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene

2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene (PubChem CID 144582460) has the molecular formula C52H86 and a molecular weight of 711.26 g/mol. Its IUPAC name is 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene.

Molecular Properties

Compound Name2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
PubChem CID144582460
Molecular FormulaC52H86
Molecular Weight711.26 g/mol
Exact Mass710.67
IUPAC Name2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
SMILESCCC1(C)C2CCCCC2C2CCC(C3CC(C4CCC5C6CCCCC6C(C)(C)C5C4)CC(C4CCC5C6CCCCC6C(C)(C)C5C4)C3)CC21
InChIInChI=1S/C52H86/c1-7-52(6)46-19-13-10-16-40(46)43-25-22-34(31-49(43)52)37-27-35(32-20-23-41-38-14-8-11-17-44(38)50(2,3)47(41)29-32)26-36(28-37)33-21-24-42-39-15-9-12-18-45(39)51(4,5)48(42)30-33/h32-49H,7-31H2,1-6H3
InChIKeyGSFPCCKCMVGNTO-UHFFFAOYSA-N
XLogP15.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.26
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
The IUPAC name of 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene (CID 144582460) is 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene.
What is the SMILES notation for 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
The canonical SMILES for 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene is CCC1(C)C2CCCCC2C2CCC(C3CC(C4CCC5C6CCCCC6C(C)(C)C5C4)CC(C4CCC5C6CCCCC6C(C)(C)C5C4)C3)CC21.
What is the InChIKey of 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
The InChIKey is GSFPCCKCMVGNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86/c1-7-52(6)46-19-13-10-16-40(46)43-25-22-34(31-49(43)52)37-27-35(32-20-23-41-38-14-8-11-17-44(38)50(2,3)47(41)29-32)26-36(28-37)33-21-24-42-39-15-9-12-18-45(39)51(4,5)48(42)30-33/h32-49H,7-31H2,1-6H3.
What are the key properties of 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene?
2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene has a molecular weight of 711.26 g/mol, XLogP of 15.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene is sourced from PubChem (CID 144582460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).