3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene

C37H50 — CID 91329096

IUPAC3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene
SMILESCC1C=C(C(C)(C)C)C=C1C1(C2c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)ccc32)CCCCC1
InChIInChI=1S/C37H50/c1-24-20-27(36(8,9)10)23-32(24)37(18-12-11-13-19-37)33-28-16-14-25(34(2,3)4)21-30(28)31-22-26(35(5,6)7)15-17-29(31)33/h14-17,20-24,33H,11-13,18-19H2,1-10H3
InChIKeyRYLBQROWZJMOMX-UHFFFAOYSA-N
MW494.81 g/mol
LogP10.89
Rot. Bonds2

About 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene

3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene (PubChem CID 91329096) has the molecular formula C37H50 and a molecular weight of 494.81 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene
PubChem CID91329096
Molecular FormulaC37H50
Molecular Weight494.81 g/mol
Exact Mass494.39
IUPAC Name3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene
SMILESCC1C=C(C(C)(C)C)C=C1C1(C2c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)ccc32)CCCCC1
InChIInChI=1S/C37H50/c1-24-20-27(36(8,9)10)23-32(24)37(18-12-11-13-19-37)33-28-16-14-25(34(2,3)4)21-30(28)31-22-26(35(5,6)7)15-17-29(31)33/h14-17,20-24,33H,11-13,18-19H2,1-10H3
InChIKeyRYLBQROWZJMOMX-UHFFFAOYSA-N
XLogP10.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene (CID 91329096) is 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene is CC1C=C(C(C)(C)C)C=C1C1(C2c3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)C)ccc32)CCCCC1.
What is the InChIKey of 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene?
The InChIKey is RYLBQROWZJMOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50/c1-24-20-27(36(8,9)10)23-32(24)37(18-12-11-13-19-37)33-28-16-14-25(34(2,3)4)21-30(28)31-22-26(35(5,6)7)15-17-29(31)33/h14-17,20-24,33H,11-13,18-19H2,1-10H3.
What are the key properties of 3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene?
3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene has a molecular weight of 494.81 g/mol, XLogP of 10.89, 2 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-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene is sourced from PubChem (CID 91329096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).