2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene

C42H38 — CID 123148254

About 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene (PubChem CID 123148254) has the molecular formula C42H38 and a molecular weight of 542.77 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene.

Molecular Properties

• Compound Name: 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene
• PubChem CID: 123148254
• Molecular Formula: C42H38
• Molecular Weight: 542.77 g/mol
• Exact Mass: 542.30
• IUPAC Name: 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene
• SMILES: C=C(CC=CC)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)ccc1-2
• InChI: InChI=1S/C42H38/c1-7-8-11-27(2)30-18-21-35-36-23-20-32(26-40(36)42(5,6)38(35)24-30)29-16-14-28(15-17-29)31-19-22-34-33-12-9-10-13-37(33)41(3,4)39(34)25-31/h7-10,12-26H,2,11H2,1,3-6H3
• InChIKey: MSNGEPRMHKRNLO-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.77
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene?

The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene (CID 123148254) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene.

What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene?

The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene is C=C(CC=CC)c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)ccc1-2.

What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene?

The InChIKey is MSNGEPRMHKRNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38/c1-7-8-11-27(2)30-18-21-35-36-23-20-32(26-40(36)42(5,6)38(35)24-30)29-16-14-28(15-17-29)31-19-22-34-33-12-9-10-13-37(33)41(3,4)39(34)25-31/h7-10,12-26H,2,11H2,1,3-6H3.

What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene?

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene has a molecular weight of 542.77 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene is sourced from PubChem (CID 123148254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).