2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene

C39H46 — CID 150160280

IUPAC2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)Cc1c-2ccc(C(C)(C)C)c1C(c1ccccc1)(C1C=CC=C1)C1CCCCC1
InChIInChI=1S/C39H46/c1-37(2,3)31-21-22-32-27(25-31)26-34-33(32)23-24-35(38(4,5)6)36(34)39(30-19-13-14-20-30,28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7,9-10,13-16,19-25,29-30H,8,11-12,17-18,26H2,1-6H3
InChIKeyFHHBXHFOHTVEFW-UHFFFAOYSA-N
MW514.80 g/mol
LogP10.46
Rot. Bonds4

About 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene

2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene (PubChem CID 150160280) has the molecular formula C39H46 and a molecular weight of 514.80 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
PubChem CID150160280
Molecular FormulaC39H46
Molecular Weight514.80 g/mol
Exact Mass514.36
IUPAC Name2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)Cc1c-2ccc(C(C)(C)C)c1C(c1ccccc1)(C1C=CC=C1)C1CCCCC1
InChIInChI=1S/C39H46/c1-37(2,3)31-21-22-32-27(25-31)26-34-33(32)23-24-35(38(4,5)6)36(34)39(30-19-13-14-20-30,28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7,9-10,13-16,19-25,29-30H,8,11-12,17-18,26H2,1-6H3
InChIKeyFHHBXHFOHTVEFW-UHFFFAOYSA-N
XLogP10.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 510.46
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-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene?
The IUPAC name of 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene (CID 150160280) is 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene is CC(C)(C)c1ccc2c(c1)Cc1c-2ccc(C(C)(C)C)c1C(c1ccccc1)(C1C=CC=C1)C1CCCCC1.
What is the InChIKey of 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene?
The InChIKey is FHHBXHFOHTVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46/c1-37(2,3)31-21-22-32-27(25-31)26-34-33(32)23-24-35(38(4,5)6)36(34)39(30-19-13-14-20-30,28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7,9-10,13-16,19-25,29-30H,8,11-12,17-18,26H2,1-6H3.
What are the key properties of 2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene?
2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene has a molecular weight of 514.80 g/mol, XLogP of 10.46, 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-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene is sourced from PubChem (CID 150160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).