3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene

C48H56 — CID 91222514

IUPAC3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene
SMILESCc1ccc(C2(C)CC(c3ccc(C)cc3)(C3c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc43)C3C=C(C(C)(C)C)C=C32)cc1
InChIInChI=1S/C48H56/c1-30-13-17-32(18-14-30)47(12)29-48(33-19-15-31(2)16-20-33,42-28-36(27-41(42)47)46(9,10)11)43-37-23-21-34(44(3,4)5)25-39(37)40-26-35(45(6,7)8)22-24-38(40)43/h13-28,42-43H,29H2,1-12H3
InChIKeyJZAAZAXRRQWTNC-UHFFFAOYSA-N
MW632.98 g/mol
LogP12.84
Rot. Bonds3

About 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene

3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene (PubChem CID 91222514) has the molecular formula C48H56 and a molecular weight of 632.98 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene
PubChem CID91222514
Molecular FormulaC48H56
Molecular Weight632.98 g/mol
Exact Mass632.44
IUPAC Name3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene
SMILESCc1ccc(C2(C)CC(c3ccc(C)cc3)(C3c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc43)C3C=C(C(C)(C)C)C=C32)cc1
InChIInChI=1S/C48H56/c1-30-13-17-32(18-14-30)47(12)29-48(33-19-15-31(2)16-20-33,42-28-36(27-41(42)47)46(9,10)11)43-37-23-21-34(44(3,4)5)25-39(37)40-26-35(45(6,7)8)22-24-38(40)43/h13-28,42-43H,29H2,1-12H3
InChIKeyJZAAZAXRRQWTNC-UHFFFAOYSA-N
XLogP12.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.98
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,7-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene
CID 91093783
3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
CID 173132553
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride
CID 173131613
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
CID 173132947
3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
CID 90865842
3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene
CID 91329096
2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene
CID 163910828
9-benzhydryl-3,6-ditert-butyl-1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-9H-fluorene
CID 173081742
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
1-tert-butyl-4-methylbenzene
CID 163486601
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
4-tert-butyl-1-fluoro-2-(4-methylphenyl)benzene
CID 58049386

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene (CID 91222514) is 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene is Cc1ccc(C2(C)CC(c3ccc(C)cc3)(C3c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc43)C3C=C(C(C)(C)C)C=C32)cc1.
What is the InChIKey of 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene?
The InChIKey is JZAAZAXRRQWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56/c1-30-13-17-32(18-14-30)47(12)29-48(33-19-15-31(2)16-20-33,42-28-36(27-41(42)47)46(9,10)11)43-37-23-21-34(44(3,4)5)25-39(37)40-26-35(45(6,7)8)22-24-38(40)43/h13-28,42-43H,29H2,1-12H3.
What are the key properties of 3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene?
3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene has a molecular weight of 632.98 g/mol, XLogP of 12.84, 3 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-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene is sourced from PubChem (CID 91222514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).