2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

C45H68 — CID 123883503

IUPAC2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCCC1CC(C(C)(C)C)CC1C(c1ccccc1)(c1ccccc1)C1C2CC(C(C)(C)C)CCC2C2CCC(C(C)(C)C)CC21
InChIInChI=1S/C45H68/c1-11-30-26-35(44(8,9)10)29-40(30)45(31-18-14-12-15-19-31,32-20-16-13-17-21-32)41-38-27-33(42(2,3)4)22-24-36(38)37-25-23-34(28-39(37)41)43(5,6)7/h12-21,30,33-41H,11,22-29H2,1-10H3
InChIKeyWTTMKKSCSFOBMG-UHFFFAOYSA-N
MW609.04 g/mol
LogP12.86
Rot. Bonds5

About 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 123883503) has the molecular formula C45H68 and a molecular weight of 609.04 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID123883503
Molecular FormulaC45H68
Molecular Weight609.04 g/mol
Exact Mass608.53
IUPAC Name2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCCC1CC(C(C)(C)C)CC1C(c1ccccc1)(c1ccccc1)C1C2CC(C(C)(C)C)CCC2C2CCC(C(C)(C)C)CC21
InChIInChI=1S/C45H68/c1-11-30-26-35(44(8,9)10)29-40(30)45(31-18-14-12-15-19-31,32-20-16-13-17-21-32)41-38-27-33(42(2,3)4)22-24-36(38)37-25-23-34(28-39(37)41)43(5,6)7/h12-21,30,33-41H,11,22-29H2,1-10H3
InChIKeyWTTMKKSCSFOBMG-UHFFFAOYSA-N
XLogP12.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.04
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene with MolForge

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Related Compounds

2-[[3-[(2,7-ditert-butyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)-diphenylmethyl]cyclopentyl]methyl]prop-2-enyl-trimethylsilane
CID 164935866
1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
CID 63459518
4-tert-butyl-2-(2-phenylethyl)cyclohexan-1-amine
CID 81013816
(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 91200987
2-(5-tert-butyl-2-chlorocyclohexyl)ethoxybenzene
CID 63459706
CID 11241556
CID 11241556
[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
CID 81011627
2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 59582264
4-tert-butyl-2-(2-ethylcyclohexyl)cyclohexan-1-amine
CID 81013024
1-butyl-4-tert-butyl-2-ethylcyclohexane
CID 123975889
N-[[5-tert-butyl-2-(methylamino)cyclohexyl]methyl]-N-methylaniline
CID 63482857
bicyclo[2.2.0]hexane;tert-butylbenzene
CID 174393348

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 123883503) is 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is CCC1CC(C(C)(C)C)CC1C(c1ccccc1)(c1ccccc1)C1C2CC(C(C)(C)C)CCC2C2CCC(C(C)(C)C)CC21.
What is the InChIKey of 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is WTTMKKSCSFOBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68/c1-11-30-26-35(44(8,9)10)29-40(30)45(31-18-14-12-15-19-31,32-20-16-13-17-21-32)41-38-27-33(42(2,3)4)22-24-36(38)37-25-23-34(28-39(37)41)43(5,6)7/h12-21,30,33-41H,11,22-29H2,1-10H3.
What are the key properties of 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 609.04 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[(4-tert-butyl-2-ethylcyclopentyl)-diphenylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 123883503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).