2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene

C41H44 — CID 86606714

IUPAC2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
SMILESCc1ccc(C(C2=CC=CC2)(c2ccc(C)cc2)c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)cc1
InChIInChI=1S/C41H44/c1-27-13-17-31(18-14-27)41(30-11-9-10-12-30,32-19-15-28(2)16-20-32)38-36-26-29-25-33(39(3,4)5)21-22-34(29)35(36)23-24-37(38)40(6,7)8/h9-11,13-25H,12,26H2,1-8H3
InChIKeyAUHASMNQOANZFR-UHFFFAOYSA-N
MW536.80 g/mol
LogP10.69
Rot. Bonds4

About 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene

2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene (PubChem CID 86606714) has the molecular formula C41H44 and a molecular weight of 536.80 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
PubChem CID86606714
Molecular FormulaC41H44
Molecular Weight536.80 g/mol
Exact Mass536.34
IUPAC Name2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
SMILESCc1ccc(C(C2=CC=CC2)(c2ccc(C)cc2)c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)cc1
InChIInChI=1S/C41H44/c1-27-13-17-31(18-14-27)41(30-11-9-10-12-30,32-19-15-28(2)16-20-32)38-36-26-29-25-33(39(3,4)5)21-22-34(29)35(36)23-24-37(38)40(6,7)8/h9-11,13-25H,12,26H2,1-8H3
InChIKeyAUHASMNQOANZFR-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene?
The IUPAC name of 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene (CID 86606714) is 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene is Cc1ccc(C(C2=CC=CC2)(c2ccc(C)cc2)c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)cc1.
What is the InChIKey of 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene?
The InChIKey is AUHASMNQOANZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44/c1-27-13-17-31(18-14-27)41(30-11-9-10-12-30,32-19-15-28(2)16-20-32)38-36-26-29-25-33(39(3,4)5)21-22-34(29)35(36)23-24-37(38)40(6,7)8/h9-11,13-25H,12,26H2,1-8H3.
What are the key properties of 2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene?
2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene has a molecular weight of 536.80 g/mol, XLogP of 10.69, 4 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-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene is sourced from PubChem (CID 86606714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).