3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole

C42H58Cl2N2 — CID 58800347

IUPAC3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole
SMILESCCCCCCCCCCCCn1c2cc(Cl)ccc2c2cc3c(cc21)c1ccc(Cl)cc1n3CCCCCCCCCCCC
InChIInChI=1S/C42H58Cl2N2/c1-3-5-7-9-11-13-15-17-19-21-27-45-39-29-33(43)23-25-35(39)37-32-42-38(31-41(37)45)36-26-24-34(44)30-40(36)46(42)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3
InChIKeyNREZTMKHYLEMKQ-UHFFFAOYSA-N
MW661.85 g/mol
LogP15.05
Rot. Bonds22

About 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole

3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole (PubChem CID 58800347) has the molecular formula C42H58Cl2N2 and a molecular weight of 661.85 g/mol. Its IUPAC name is 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole.

Molecular Properties

Compound Name3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole
PubChem CID58800347
Molecular FormulaC42H58Cl2N2
Molecular Weight661.85 g/mol
Exact Mass660.40
IUPAC Name3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole
SMILESCCCCCCCCCCCCn1c2cc(Cl)ccc2c2cc3c(cc21)c1ccc(Cl)cc1n3CCCCCCCCCCCC
InChIInChI=1S/C42H58Cl2N2/c1-3-5-7-9-11-13-15-17-19-21-27-45-39-29-33(43)23-25-35(39)37-32-42-38(31-41(37)45)36-26-24-34(44)30-40(36)46(42)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3
InChIKeyNREZTMKHYLEMKQ-UHFFFAOYSA-N
XLogP15.05
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 515.05
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-dichloro-5,11-didodecylindolo[3,2-b]carbazole?
The IUPAC name of 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole (CID 58800347) is 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole.
What is the SMILES notation for 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole?
The canonical SMILES for 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole is CCCCCCCCCCCCn1c2cc(Cl)ccc2c2cc3c(cc21)c1ccc(Cl)cc1n3CCCCCCCCCCCC.
What is the InChIKey of 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole?
The InChIKey is NREZTMKHYLEMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58Cl2N2/c1-3-5-7-9-11-13-15-17-19-21-27-45-39-29-33(43)23-25-35(39)37-32-42-38(31-41(37)45)36-26-24-34(44)30-40(36)46(42)28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3.
What are the key properties of 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole?
3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole has a molecular weight of 661.85 g/mol, XLogP of 15.05, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dichloro-5,11-didodecylindolo[3,2-b]carbazole is sourced from PubChem (CID 58800347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).