2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene

C39H52 — CID 175228501

IUPAC2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C(C1C=CC=C1)(C1CCCCC1)C1CCCCC1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C39H52/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/h13-14,19-29,36H,7-12,15-18H2,1-6H3
InChIKeyRLMXNHWFPSCRSF-UHFFFAOYSA-N
MW520.85 g/mol
LogP11.28
Rot. Bonds4

About 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene

2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene (PubChem CID 175228501) has the molecular formula C39H52 and a molecular weight of 520.85 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene
PubChem CID175228501
Molecular FormulaC39H52
Molecular Weight520.85 g/mol
Exact Mass520.41
IUPAC Name2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C(C1C=CC=C1)(C1CCCCC1)C1CCCCC1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C39H52/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/h13-14,19-29,36H,7-12,15-18H2,1-6H3
InChIKeyRLMXNHWFPSCRSF-UHFFFAOYSA-N
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene (CID 175228501) is 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene is CC(C)(C)c1ccc2c(c1)C(C(C1C=CC=C1)(C1CCCCC1)C1CCCCC1)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene?
The InChIKey is RLMXNHWFPSCRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52/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/h13-14,19-29,36H,7-12,15-18H2,1-6H3.
What are the key properties of 2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene?
2,7-ditert-butyl-9-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene has a molecular weight of 520.85 g/mol, XLogP of 11.28, 4 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-[dicyclohexyl(cyclopenta-2,4-dien-1-yl)methyl]-9H-fluorene is sourced from PubChem (CID 175228501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).