3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene

C43H48 — CID 141456795

IUPAC3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene
SMILESCc1ccc(C(c2ccc(C)cc2)(c2c(C)c(C(C)(C)C)cc3c2Cc2cc(C)c(C(C)(C)C)cc2-3)C2C=CC=C2)cc1
InChIInChI=1S/C43H48/c1-27-15-19-33(20-16-27)43(32-13-11-12-14-32,34-21-17-28(2)18-22-34)40-30(4)39(42(8,9)10)26-36-35-25-38(41(5,6)7)29(3)23-31(35)24-37(36)40/h11-23,25-26,32H,24H2,1-10H3
InChIKeyOXQNTORQHAXYLS-UHFFFAOYSA-N
MW564.86 g/mol
LogP11.16
Rot. Bonds4

About 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene

3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene (PubChem CID 141456795) has the molecular formula C43H48 and a molecular weight of 564.86 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene
PubChem CID141456795
Molecular FormulaC43H48
Molecular Weight564.86 g/mol
Exact Mass564.38
IUPAC Name3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene
SMILESCc1ccc(C(c2ccc(C)cc2)(c2c(C)c(C(C)(C)C)cc3c2Cc2cc(C)c(C(C)(C)C)cc2-3)C2C=CC=C2)cc1
InChIInChI=1S/C43H48/c1-27-15-19-33(20-16-27)43(32-13-11-12-14-32,34-21-17-28(2)18-22-34)40-30(4)39(42(8,9)10)26-36-35-25-38(41(5,6)7)29(3)23-31(35)24-37(36)40/h11-23,25-26,32H,24H2,1-10H3
InChIKeyOXQNTORQHAXYLS-UHFFFAOYSA-N
XLogP11.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene
CID 164524243
4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 140870415
2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
CID 150160280
2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
CID 23078665
CID 23078665
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
cyclopenta-2,4-dien-1-yl-(2,7-ditert-butyl-4-methoxy-9H-fluoren-1-yl)-bis(4-methylphenyl)silane
CID 151176152
1,3,6,7-tetramethyl-9H-fluorene
CID 59561051
bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 87446846
1,3,6-trimethyl-9H-fluorene
CID 59560956
2-tert-butyl-1-cyclopenta-2,4-dien-1-yl-7-(2,4-dimethylpent-3-en-2-yl)-9H-fluorene
CID 172756079
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
CID 173029604

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene (CID 141456795) is 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene is Cc1ccc(C(c2ccc(C)cc2)(c2c(C)c(C(C)(C)C)cc3c2Cc2cc(C)c(C(C)(C)C)cc2-3)C2C=CC=C2)cc1.
What is the InChIKey of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene?
The InChIKey is OXQNTORQHAXYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48/c1-27-15-19-33(20-16-27)43(32-13-11-12-14-32,34-21-17-28(2)18-22-34)40-30(4)39(42(8,9)10)26-36-35-25-38(41(5,6)7)29(3)23-31(35)24-37(36)40/h11-23,25-26,32H,24H2,1-10H3.
What are the key properties of 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene?
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene has a molecular weight of 564.86 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene is sourced from PubChem (CID 141456795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).