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

C42H64 — CID 90713565

IUPAC3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CC(C(C)(C)C)CC1C(c1cccc2ccccc12)C1C2CCC(C(C)(C)C)CC2C2CC(C(C)(C)C)CCC21
InChIInChI=1S/C42H64/c1-26-22-30(42(8,9)10)25-35(26)39(32-17-13-15-27-14-11-12-16-31(27)32)38-33-20-18-28(40(2,3)4)23-36(33)37-24-29(41(5,6)7)19-21-34(37)38/h11-17,26,28-30,33-39H,18-25H2,1-10H3
InChIKeyXLMVXWORNZFYMY-UHFFFAOYSA-N
MW568.97 g/mol
LogP12.42
Rot. Bonds3

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

3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 90713565) has the molecular formula C42H64 and a molecular weight of 568.97 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID90713565
Molecular FormulaC42H64
Molecular Weight568.97 g/mol
Exact Mass568.50
IUPAC Name3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCC1CC(C(C)(C)C)CC1C(c1cccc2ccccc12)C1C2CCC(C(C)(C)C)CC2C2CC(C(C)(C)C)CCC21
InChIInChI=1S/C42H64/c1-26-22-30(42(8,9)10)25-35(26)39(32-17-13-15-27-14-11-12-16-31(27)32)38-33-20-18-28(40(2,3)4)23-36(33)37-24-29(41(5,6)7)19-21-34(37)38/h11-17,26,28-30,33-39H,18-25H2,1-10H3
InChIKeyXLMVXWORNZFYMY-UHFFFAOYSA-N
XLogP12.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

1-[chloro-(2-methylcyclopentyl)methyl]naphthalene
CID 107182429
1-amino-2-methyl-1-naphthalen-1-ylpropan-2-ol
CID 23091320
[6-bicyclo[3.1.0]hexanyl(naphthalen-1-yl)methyl]hydrazine
CID 105301264
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-naphthalen-1-ylethanol
CID 104968503
1-(3,4-dimethylcyclohexyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 64738647
N-[(2-methylcyclopropyl)methyl]-1-naphthalen-1-ylethanamine
CID 115676380
[2-bicyclo[2.2.1]heptanyl(naphthalen-1-yl)methyl]hydrazine
CID 105266833
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848
(3-methylcyclohexyl)-naphthalen-1-ylmethanol
CID 63411173
(4,4-dimethylcyclohexyl)-naphthalen-1-ylmethanamine
CID 65391024
(R)-cyclobutyl(naphthalen-1-yl)methanamine;hydrochloride
CID 171212042
N-(1-naphthalen-1-ylethyl)cyclopropanamine
CID 16775384

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 90713565) is 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is CC1CC(C(C)(C)C)CC1C(c1cccc2ccccc12)C1C2CCC(C(C)(C)C)CC2C2CC(C(C)(C)C)CCC21.
What is the InChIKey of 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is XLMVXWORNZFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64/c1-26-22-30(42(8,9)10)25-35(26)39(32-17-13-15-27-14-11-12-16-31(27)32)38-33-20-18-28(40(2,3)4)23-36(33)37-24-29(41(5,6)7)19-21-34(37)38/h11-17,26,28-30,33-39H,18-25H2,1-10H3.
What are the key properties of 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 568.97 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[(4-tert-butyl-2-methylcyclopentyl)-naphthalen-1-ylmethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 90713565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).