2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

C44H58 — CID 140576056

IUPAC2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCCCCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1
InChIInChI=1S/C44H58/c1-8-9-12-17-31-22-23-36(28-31)44(32-18-13-10-14-19-32,33-20-15-11-16-21-33)41-39-29-34(42(2,3)4)24-26-37(39)38-27-25-35(30-40(38)41)43(5,6)7/h10-11,13-16,18-21,24-27,29-31,36-41H,8-9,12,17,22-23,28H2,1-7H3
InChIKeyJWEKHEZNZSHNCC-UHFFFAOYSA-N
MW586.95 g/mol
LogP12.15
Rot. Bonds8

About 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 140576056) has the molecular formula C44H58 and a molecular weight of 586.95 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID140576056
Molecular FormulaC44H58
Molecular Weight586.95 g/mol
Exact Mass586.45
IUPAC Name2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCCCCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1
InChIInChI=1S/C44H58/c1-8-9-12-17-31-22-23-36(28-31)44(32-18-13-10-14-19-32,33-20-15-11-16-21-33)41-39-29-34(42(2,3)4)24-26-37(39)38-27-25-35(30-40(38)41)43(5,6)7/h10-11,13-16,18-21,24-27,29-31,36-41H,8-9,12,17,22-23,28H2,1-7H3
InChIKeyJWEKHEZNZSHNCC-UHFFFAOYSA-N
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.95
LogP ≤ 512.15
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

2,7-ditert-butyl-9-[(3-butylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140694745
2-tert-butyl-9-[(3-butylcyclopentyl)-diphenylmethyl]-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 162270340
9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)
CID 162277215
but-3-enyl-[3-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diphenylmethyl]cyclopentyl]-dimethylsilane
CID 59637840
2-tert-butyl-7-methyl-9-[2-(3-pent-4-enylcyclopentyl)-2,2-diphenylethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 162277050
9-[2-(3-but-3-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;2,7-ditert-butyl-9-[2-(3-pent-4-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162277082
[3-[4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl(diphenyl)methyl]cyclopentyl]-but-3-enyl-dimethylsilane;(3-but-3-enylcyclopentyl)-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diphenylsilane;carbanide;tris(dichlorozirconium(2+));9-[[3-(2-methylhex-5-en-2-yl)cyclopentyl]-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 162276838
9-[1-(3-but-3-enylcyclopentyl)cyclohexyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;(3-but-3-enylcyclopentyl)-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-dimethylsilane;but-3-enyl-cyclopentyl-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methylsilane;carbanide;bis([3-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diphenylmethyl]cyclopentyl]-dimethyl-prop-2-enylsilane);pentakis(dichlorozirconium(2+))
CID 162277138
(4aR,6R,8aR)-2-hexyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809581
2-heptyl-6-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384134
tert-butylbenzene;hexane
CID 175254424
[difluoro-(3-pentylcyclohexyl)methoxy]benzene
CID 141309399

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 140576056) is 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is CCCCCC1CCC(C(c2ccccc2)(c2ccccc2)C2C3C=C(C(C)(C)C)C=CC3C3C=CC(C(C)(C)C)=CC32)C1.
What is the InChIKey of 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is JWEKHEZNZSHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58/c1-8-9-12-17-31-22-23-36(28-31)44(32-18-13-10-14-19-32,33-20-15-11-16-21-33)41-39-29-34(42(2,3)4)24-26-37(39)38-27-25-35(30-40(38)41)43(5,6)7/h10-11,13-16,18-21,24-27,29-31,36-41H,8-9,12,17,22-23,28H2,1-7H3.
What are the key properties of 2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
2,7-ditert-butyl-9-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 586.95 g/mol, XLogP of 12.15, 8 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-[(3-pentylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 140576056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).