9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene

C44H50 — CID 91496250

IUPAC9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene
SMILESCC1C=C(C(C)(C)C)C=C1C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H50/c1-29-27-34(43(8,9)10)28-39(29)44(32-23-19-30(20-24-32)41(2,3)4,33-25-21-31(22-26-33)42(5,6)7)40-37-17-13-11-15-35(37)36-16-12-14-18-38(36)40/h11-29,40H,1-10H3
InChIKeyHXGRDJRJONSYCD-UHFFFAOYSA-N
MW578.88 g/mol
LogP11.93
Rot. Bonds4

About 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene

9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene (PubChem CID 91496250) has the molecular formula C44H50 and a molecular weight of 578.88 g/mol. Its IUPAC name is 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene.

Molecular Properties

Compound Name9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene
PubChem CID91496250
Molecular FormulaC44H50
Molecular Weight578.88 g/mol
Exact Mass578.39
IUPAC Name9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene
SMILESCC1C=C(C(C)(C)C)C=C1C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H50/c1-29-27-34(43(8,9)10)28-39(29)44(32-23-19-30(20-24-32)41(2,3)4,33-25-21-31(22-26-33)42(5,6)7)40-37-17-13-11-15-35(37)36-16-12-14-18-38(36)40/h11-29,40H,1-10H3
InChIKeyHXGRDJRJONSYCD-UHFFFAOYSA-N
XLogP11.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene?
The IUPAC name of 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene (CID 91496250) is 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene.
What is the SMILES notation for 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene?
The canonical SMILES for 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene is CC1C=C(C(C)(C)C)C=C1C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene?
The InChIKey is HXGRDJRJONSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50/c1-29-27-34(43(8,9)10)28-39(29)44(32-23-19-30(20-24-32)41(2,3)4,33-25-21-31(22-26-33)42(5,6)7)40-37-17-13-11-15-35(37)36-16-12-14-18-38(36)40/h11-29,40H,1-10H3.
What are the key properties of 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene?
9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene has a molecular weight of 578.88 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-bis(4-tert-butylphenyl)methyl]-9H-fluorene is sourced from PubChem (CID 91496250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).