5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole

C92H104N4 — CID 139117930

IUPAC5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole
SMILESCCCCCCCCn1c2cc(-c3ccccc3)ccc2c2cc3c(cc21)c1ccc(-c2ccccc2)cc1n3CCCCCCCC.CCCCCCCCn1c2cc(-c3ccccc3)ccc2c2cc3c(cc21)c1ccc(-c2ccccc2)cc1n3CCCCCCCC
InChIInChI=1S/2C46H52N2/c2*1-3-5-7-9-11-19-29-47-43-31-37(35-21-15-13-16-22-35)25-27-39(43)41-34-46-42(33-45(41)47)40-28-26-38(36-23-17-14-18-24-36)32-44(40)48(46)30-20-12-10-8-6-4-2/h2*13-18,21-28,31-34H,3-12,19-20,29-30H2,1-2H3
InChIKeyVHVKIWZOQCZHGQ-UHFFFAOYSA-N
MW1265.87 g/mol
LogP27.91
Rot. Bonds32

About 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole

5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole (PubChem CID 139117930) has the molecular formula C92H104N4 and a molecular weight of 1265.87 g/mol. Its IUPAC name is 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole
PubChem CID139117930
Molecular FormulaC92H104N4
Molecular Weight1265.87 g/mol
Exact Mass1264.83
IUPAC Name5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole
SMILESCCCCCCCCn1c2cc(-c3ccccc3)ccc2c2cc3c(cc21)c1ccc(-c2ccccc2)cc1n3CCCCCCCC.CCCCCCCCn1c2cc(-c3ccccc3)ccc2c2cc3c(cc21)c1ccc(-c2ccccc2)cc1n3CCCCCCCC
InChIInChI=1S/2C46H52N2/c2*1-3-5-7-9-11-19-29-47-43-31-37(35-21-15-13-16-22-35)25-27-39(43)41-34-46-42(33-45(41)47)40-28-26-38(36-23-17-14-18-24-36)32-44(40)48(46)30-20-12-10-8-6-4-2/h2*13-18,21-28,31-34H,3-12,19-20,29-30H2,1-2H3
InChIKeyVHVKIWZOQCZHGQ-UHFFFAOYSA-N
XLogP27.91
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.87
LogP ≤ 527.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11-dioctyl-3,9-diphenylindolo[3,2-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 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole?
The IUPAC name of 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole (CID 139117930) is 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole.
What is the SMILES notation for 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole?
The canonical SMILES for 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole is CCCCCCCCn1c2cc(-c3ccccc3)ccc2c2cc3c(cc21)c1ccc(-c2ccccc2)cc1n3CCCCCCCC.CCCCCCCCn1c2cc(-c3ccccc3)ccc2c2cc3c(cc21)c1ccc(-c2ccccc2)cc1n3CCCCCCCC.
What is the InChIKey of 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole?
The InChIKey is VHVKIWZOQCZHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H52N2/c2*1-3-5-7-9-11-19-29-47-43-31-37(35-21-15-13-16-22-35)25-27-39(43)41-34-46-42(33-45(41)47)40-28-26-38(36-23-17-14-18-24-36)32-44(40)48(46)30-20-12-10-8-6-4-2/h2*13-18,21-28,31-34H,3-12,19-20,29-30H2,1-2H3.
What are the key properties of 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole?
5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole has a molecular weight of 1265.87 g/mol, XLogP of 27.91, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dioctyl-3,9-diphenylindolo[3,2-b]carbazole is sourced from PubChem (CID 139117930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).