9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole

C44H32BrN — CID 71250184

IUPAC9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
SMILESCC1(C)c2cc(Br)ccc2-c2ccc(C#Cc3ccc4c(c3)C(C)(C)c3cc5c6ccccc6n(-c6ccccc6)c5cc3-4)cc21
InChIInChI=1S/C44H32BrN/c1-43(2)37-22-27(16-19-31(37)32-21-18-29(45)24-39(32)43)14-15-28-17-20-33-35-26-42-36(25-40(35)44(3,4)38(33)23-28)34-12-8-9-13-41(34)46(42)30-10-6-5-7-11-30/h5-13,16-26H,1-4H3
InChIKeyMGFSLYIDLHJPGR-UHFFFAOYSA-N
MW654.65 g/mol
LogP11.56
Rot. Bonds1

About 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole

9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole (PubChem CID 71250184) has the molecular formula C44H32BrN and a molecular weight of 654.65 g/mol. Its IUPAC name is 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
PubChem CID71250184
Molecular FormulaC44H32BrN
Molecular Weight654.65 g/mol
Exact Mass653.17
IUPAC Name9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
SMILESCC1(C)c2cc(Br)ccc2-c2ccc(C#Cc3ccc4c(c3)C(C)(C)c3cc5c6ccccc6n(-c6ccccc6)c5cc3-4)cc21
InChIInChI=1S/C44H32BrN/c1-43(2)37-22-27(16-19-31(37)32-21-18-29(45)24-39(32)43)14-15-28-17-20-33-35-26-42-36(25-40(35)44(3,4)38(33)23-28)34-12-8-9-13-41(34)46(42)30-10-6-5-7-11-30/h5-13,16-26H,1-4H3
InChIKeyMGFSLYIDLHJPGR-UHFFFAOYSA-N
XLogP11.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole?
The IUPAC name of 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole (CID 71250184) is 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole.
What is the SMILES notation for 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole?
The canonical SMILES for 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole is CC1(C)c2cc(Br)ccc2-c2ccc(C#Cc3ccc4c(c3)C(C)(C)c3cc5c6ccccc6n(-c6ccccc6)c5cc3-4)cc21.
What is the InChIKey of 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole?
The InChIKey is MGFSLYIDLHJPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32BrN/c1-43(2)37-22-27(16-19-31(37)32-21-18-29(45)24-39(32)43)14-15-28-17-20-33-35-26-42-36(25-40(35)44(3,4)38(33)23-28)34-12-8-9-13-41(34)46(42)30-10-6-5-7-11-30/h5-13,16-26H,1-4H3.
What are the key properties of 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole?
9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole has a molecular weight of 654.65 g/mol, XLogP of 11.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(7-bromo-9,9-dimethylfluoren-2-yl)ethynyl]-11,11-dimethyl-5-phenylindeno[1,2-b]carbazole is sourced from PubChem (CID 71250184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).