2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

C42H56 — CID 140522827

IUPAC2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC1CC(C(C)(C)C)CC1[C@@H](c1ccc2ccccc2c1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C42H56/c1-26-21-32(42(8,9)10)25-35(26)38(29-16-15-27-13-11-12-14-28(27)22-29)39-36-23-30(40(2,3)4)17-19-33(36)34-20-18-31(24-37(34)39)41(5,6)7/h11-20,22-24,26,32-39H,21,25H2,1-10H3/t26?,32?,33?,34?,35?,36?,37?,38-,39?/m1/s1
InChIKeyLUQSWXAZZFOZPC-WFQVWNLSSA-N
MW560.91 g/mol
LogP11.81
Rot. Bonds3

About 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 140522827) has the molecular formula C42H56 and a molecular weight of 560.91 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID140522827
Molecular FormulaC42H56
Molecular Weight560.91 g/mol
Exact Mass560.44
IUPAC Name2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC1CC(C(C)(C)C)CC1[C@@H](c1ccc2ccccc2c1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C42H56/c1-26-21-32(42(8,9)10)25-35(26)38(29-16-15-27-13-11-12-14-28(27)22-29)39-36-23-30(40(2,3)4)17-19-33(36)34-20-18-31(24-37(34)39)41(5,6)7/h11-20,22-24,26,32-39H,21,25H2,1-10H3/t26?,32?,33?,34?,35?,36?,37?,38-,39?/m1/s1
InChIKeyLUQSWXAZZFOZPC-WFQVWNLSSA-N
XLogP11.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.91
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene with MolForge

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Related Compounds

3,6-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-(4-tert-butylphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;propane
CID 162289561
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
(1R,2S)-N,N'-ditert-butyl-1,2-dinaphthalen-2-ylethane-1,2-diamine
CID 15472052
(1S)-2,2,3,3,3-pentafluoro-1-naphthalen-2-ylpropan-1-amine
CID 171311499
2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)naphthalene
CID 140796680
3,5-dimethyl-N-(1-naphthalen-2-ylethyl)cyclohexan-1-amine
CID 64732072
(3,4-dimethylcyclohexyl)-naphthalen-2-ylmethanamine
CID 64738648
(1R)-2,2,3,3,3-pentafluoro-1-naphthalen-2-ylpropan-1-amine;hydrochloride
CID 171312213
ethane;2-propan-2-ylnaphthalene
CID 142226111
2-methoxy-2-methyl-1-naphthalen-2-ylpropan-1-amine
CID 79197880
2-propan-2-ylpentacene
CID 153380535
3-naphthalen-2-ylbutan-2-amine
CID 66436107

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 140522827) is 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is CC1CC(C(C)(C)C)CC1[C@@H](c1ccc2ccccc2c1)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.
What is the InChIKey of 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is LUQSWXAZZFOZPC-WFQVWNLSSA-N. The full InChI is InChI=1S/C42H56/c1-26-21-32(42(8,9)10)25-35(26)38(29-16-15-27-13-11-12-14-28(27)22-29)39-36-23-30(40(2,3)4)17-19-33(36)34-20-18-31(24-37(34)39)41(5,6)7/h11-20,22-24,26,32-39H,21,25H2,1-10H3/t26?,32?,33?,34?,35?,36?,37?,38-,39?/m1/s1.
What are the key properties of 2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 560.91 g/mol, XLogP of 11.81, 3 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-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 140522827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).