(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene

C39H50 — CID 91200987

IUPAC(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)[C@@H](C(c1ccccc1)(c1ccccc1)C1CCCC1)[C@@H]1CC(C(C)(C)C)CC[C@H]21
InChIInChI=1S/C39H50/c1-37(2,3)30-21-23-32-33-24-22-31(38(4,5)6)26-35(33)36(34(32)25-30)39(29-19-13-14-20-29,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,21,23,25,29,31,33,35-36H,13-14,19-20,22,24,26H2,1-6H3/t31?,33-,35-,36-/m1/s1
InChIKeyAULPNZRALXUWPW-OYRFZSQNSA-N
MW518.83 g/mol
LogP10.80
Rot. Bonds4

About (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene

(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene (PubChem CID 91200987) has the molecular formula C39H50 and a molecular weight of 518.83 g/mol. Its IUPAC name is (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene.

Molecular Properties

Compound Name(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene
PubChem CID91200987
Molecular FormulaC39H50
Molecular Weight518.83 g/mol
Exact Mass518.39
IUPAC Name(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)[C@@H](C(c1ccccc1)(c1ccccc1)C1CCCC1)[C@@H]1CC(C(C)(C)C)CC[C@H]21
InChIInChI=1S/C39H50/c1-37(2,3)30-21-23-32-33-24-22-31(38(4,5)6)26-35(33)36(34(32)25-30)39(29-19-13-14-20-29,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,21,23,25,29,31,33,35-36H,13-14,19-20,22,24,26H2,1-6H3/t31?,33-,35-,36-/m1/s1
InChIKeyAULPNZRALXUWPW-OYRFZSQNSA-N
XLogP10.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene?
The IUPAC name of (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene (CID 91200987) is (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene.
What is the SMILES notation for (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene?
The canonical SMILES for (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene is CC(C)(C)c1ccc2c(c1)[C@@H](C(c1ccccc1)(c1ccccc1)C1CCCC1)[C@@H]1CC(C(C)(C)C)CC[C@H]21.
What is the InChIKey of (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene?
The InChIKey is AULPNZRALXUWPW-OYRFZSQNSA-N. The full InChI is InChI=1S/C39H50/c1-37(2,3)30-21-23-32-33-24-22-31(38(4,5)6)26-35(33)36(34(32)25-30)39(29-19-13-14-20-29,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,21,23,25,29,31,33,35-36H,13-14,19-20,22,24,26H2,1-6H3/t31?,33-,35-,36-/m1/s1.
What are the key properties of (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene?
(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene has a molecular weight of 518.83 g/mol, XLogP of 10.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene is sourced from PubChem (CID 91200987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).