5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole

C42H44N2 — CID 86257323

IUPAC5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole
SMILESCCCCCCc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C42H44N2/c1-3-5-7-9-15-31-21-25-33(26-22-31)43-39-19-13-11-17-35(39)37-30-42-38(29-41(37)43)36-18-12-14-20-40(36)44(42)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3
InChIKeyNVQBABGUFFWFQA-UHFFFAOYSA-N
MW576.83 g/mol
LogP12.13
Rot. Bonds12

About 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole

5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole (PubChem CID 86257323) has the molecular formula C42H44N2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole
PubChem CID86257323
Molecular FormulaC42H44N2
Molecular Weight576.83 g/mol
Exact Mass576.35
IUPAC Name5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole
SMILESCCCCCCc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C42H44N2/c1-3-5-7-9-15-31-21-25-33(26-22-31)43-39-19-13-11-17-35(39)37-30-42-38(29-41(37)43)36-18-12-14-20-40(36)44(42)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3
InChIKeyNVQBABGUFFWFQA-UHFFFAOYSA-N
XLogP12.13
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole?
The IUPAC name of 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole (CID 86257323) is 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole.
What is the SMILES notation for 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole?
The canonical SMILES for 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole is CCCCCCc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole?
The InChIKey is NVQBABGUFFWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2/c1-3-5-7-9-15-31-21-25-33(26-22-31)43-39-19-13-11-17-35(39)37-30-42-38(29-41(37)43)36-18-12-14-20-40(36)44(42)34-27-23-32(24-28-34)16-10-8-6-4-2/h11-14,17-30H,3-10,15-16H2,1-2H3.
What are the key properties of 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole?
5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole has a molecular weight of 576.83 g/mol, XLogP of 12.13, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(4-hexylphenyl)indolo[3,2-b]carbazole is sourced from PubChem (CID 86257323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).