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

C44H50 — CID 173081742

IUPAC9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene
SMILESCC1C=C(C(C)(C)C)C=C1c1cc(C(C)(C)C)cc2c1C(C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C44H50/c1-28-23-32(43(5,6)7)25-35(28)37-26-33(44(8,9)10)27-38-36-24-31(42(2,3)4)21-22-34(36)41(40(37)38)39(29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-28,39,41H,1-10H3
InChIKeyYUWWHTSKTNOQMP-UHFFFAOYSA-N
MW578.88 g/mol
LogP12.23
Rot. Bonds4

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

9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene (PubChem CID 173081742) has the molecular formula C44H50 and a molecular weight of 578.88 g/mol. Its IUPAC name is 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene.

Molecular Properties

Compound Name9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene
PubChem CID173081742
Molecular FormulaC44H50
Molecular Weight578.88 g/mol
Exact Mass578.39
IUPAC Name9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene
SMILESCC1C=C(C(C)(C)C)C=C1c1cc(C(C)(C)C)cc2c1C(C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1-2
InChIInChI=1S/C44H50/c1-28-23-32(43(5,6)7)25-35(28)37-26-33(44(8,9)10)27-38-36-24-31(42(2,3)4)21-22-34(36)41(40(37)38)39(29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-28,39,41H,1-10H3
InChIKeyYUWWHTSKTNOQMP-UHFFFAOYSA-N
XLogP12.23
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 ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene?
The IUPAC name of 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene (CID 173081742) is 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene.
What is the SMILES notation for 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene?
The canonical SMILES for 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene is CC1C=C(C(C)(C)C)C=C1c1cc(C(C)(C)C)cc2c1C(C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1-2.
What is the InChIKey of 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene?
The InChIKey is YUWWHTSKTNOQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50/c1-28-23-32(43(5,6)7)25-35(28)37-26-33(44(8,9)10)27-38-36-24-31(42(2,3)4)21-22-34(36)41(40(37)38)39(29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-28,39,41H,1-10H3.
What are the key properties of 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene?
9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene has a molecular weight of 578.88 g/mol, XLogP of 12.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene is sourced from PubChem (CID 173081742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).