2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene

C44H48 — CID 140517693

IUPAC2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
SMILESC=CCCCC1=CCC(C(c2ccccc2)(c2ccccc2)c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)=C1
InChIInChI=1S/C44H48/c1-8-9-12-17-31-22-23-36(28-31)44(33-18-13-10-14-19-33,34-20-15-11-16-21-34)41-39-30-32-29-35(42(2,3)4)24-25-37(32)38(39)26-27-40(41)43(5,6)7/h8,10-11,13-16,18-22,24-29H,1,9,12,17,23,30H2,2-7H3
InChIKeyZGUYXRIHHZMMAD-UHFFFAOYSA-N
MW576.87 g/mol
LogP11.80
Rot. Bonds8

About 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene

2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene (PubChem CID 140517693) has the molecular formula C44H48 and a molecular weight of 576.87 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
PubChem CID140517693
Molecular FormulaC44H48
Molecular Weight576.87 g/mol
Exact Mass576.38
IUPAC Name2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
SMILESC=CCCCC1=CCC(C(c2ccccc2)(c2ccccc2)c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)=C1
InChIInChI=1S/C44H48/c1-8-9-12-17-31-22-23-36(28-31)44(33-18-13-10-14-19-33,34-20-15-11-16-21-34)41-39-30-32-29-35(42(2,3)4)24-25-37(32)38(39)26-27-40(41)43(5,6)7/h8,10-11,13-16,18-22,24-29H,1,9,12,17,23,30H2,2-7H3
InChIKeyZGUYXRIHHZMMAD-UHFFFAOYSA-N
XLogP11.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
CID 173043554
CID 23078665
CID 23078665
2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
CID 150160280
1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
CID 173284032
2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride
CID 173345938
1-[diphenyl-(4-undec-10-enylphenyl)methyl]-4-undec-10-enylbenzene
CID 132933253
2-hex-5-enyl-7-pent-4-enyl-9H-fluorene
CID 139836976
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpent-4-enylidenehafnium(2+)
CID 175704713
[2-(4,7-ditert-butyl-9H-fluoren-1-yl)phenyl]methyl-dimethylphosphane
CID 155666034
1,3-ditert-butyl-9H-fluorene
CID 175163483
1-tert-butyl-2-phenyl-9H-fluorene
CID 172750922

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
The IUPAC name of 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene (CID 140517693) is 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene is C=CCCCC1=CCC(C(c2ccccc2)(c2ccccc2)c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)=C1.
What is the InChIKey of 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
The InChIKey is ZGUYXRIHHZMMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48/c1-8-9-12-17-31-22-23-36(28-31)44(33-18-13-10-14-19-33,34-20-15-11-16-21-34)41-39-30-32-29-35(42(2,3)4)24-25-37(32)38(39)26-27-40(41)43(5,6)7/h8,10-11,13-16,18-22,24-29H,1,9,12,17,23,30H2,2-7H3.
What are the key properties of 2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene has a molecular weight of 576.87 g/mol, XLogP of 11.80, 8 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-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene is sourced from PubChem (CID 140517693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).