3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole

C34H42Br2N2 — CID 71607414

IUPAC3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole
SMILESCCCCCCCCn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3CCCCCCCC
InChIInChI=1S/C34H42Br2N2/c1-3-5-7-9-11-13-19-37-31-21-25(35)15-17-27(31)29-24-34-30(23-33(29)37)28-18-16-26(36)22-32(28)38(34)20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyHFMSSMCMAMHDMB-UHFFFAOYSA-N
MW638.53 g/mol
LogP12.15
Rot. Bonds14

About 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole

3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole (PubChem CID 71607414) has the molecular formula C34H42Br2N2 and a molecular weight of 638.53 g/mol. Its IUPAC name is 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole
PubChem CID71607414
Molecular FormulaC34H42Br2N2
Molecular Weight638.53 g/mol
Exact Mass636.17
IUPAC Name3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole
SMILESCCCCCCCCn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3CCCCCCCC
InChIInChI=1S/C34H42Br2N2/c1-3-5-7-9-11-13-19-37-31-21-25(35)15-17-27(31)29-24-34-30(23-33(29)37)28-18-16-26(36)22-32(28)38(34)20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyHFMSSMCMAMHDMB-UHFFFAOYSA-N
XLogP12.15
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 512.15
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 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole?
The IUPAC name of 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole (CID 71607414) is 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole.
What is the SMILES notation for 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole?
The canonical SMILES for 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole is CCCCCCCCn1c2cc(Br)ccc2c2cc3c(cc21)c1ccc(Br)cc1n3CCCCCCCC.
What is the InChIKey of 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole?
The InChIKey is HFMSSMCMAMHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Br2N2/c1-3-5-7-9-11-13-19-37-31-21-25(35)15-17-27(31)29-24-34-30(23-33(29)37)28-18-16-26(36)22-32(28)38(34)20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3.
What are the key properties of 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole?
3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole has a molecular weight of 638.53 g/mol, XLogP of 12.15, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromo-5,11-dioctylindolo[3,2-b]carbazole is sourced from PubChem (CID 71607414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).