3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one

C34H27Br2NO4 — CID 135030440

IUPAC3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
SMILESCCCCCCn1c2cc(Br)c(C3OC(=O)c4ccccc43)cc2c2cc(C3OC(=O)c4ccccc43)c(Br)cc21
InChIInChI=1S/C34H27Br2NO4/c1-2-3-4-9-14-37-29-17-27(35)25(31-19-10-5-7-12-21(19)33(38)40-31)15-23(29)24-16-26(28(36)18-30(24)37)32-20-11-6-8-13-22(20)34(39)41-32/h5-8,10-13,15-18,31-32H,2-4,9,14H2,1H3
InChIKeyOEGCOAXNGQQGHF-UHFFFAOYSA-N
MW673.40 g/mol
LogP9.42
Rot. Bonds7

About 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one

3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one (PubChem CID 135030440) has the molecular formula C34H27Br2NO4 and a molecular weight of 673.40 g/mol. Its IUPAC name is 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
PubChem CID135030440
Molecular FormulaC34H27Br2NO4
Molecular Weight673.40 g/mol
Exact Mass671.03
IUPAC Name3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one
SMILESCCCCCCn1c2cc(Br)c(C3OC(=O)c4ccccc43)cc2c2cc(C3OC(=O)c4ccccc43)c(Br)cc21
InChIInChI=1S/C34H27Br2NO4/c1-2-3-4-9-14-37-29-17-27(35)25(31-19-10-5-7-12-21(19)33(38)40-31)15-23(29)24-16-26(28(36)18-30(24)37)32-20-11-6-8-13-22(20)34(39)41-32/h5-8,10-13,15-18,31-32H,2-4,9,14H2,1H3
InChIKeyOEGCOAXNGQQGHF-UHFFFAOYSA-N
XLogP9.42
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.40
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one 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 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one (CID 135030440) is 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one is CCCCCCn1c2cc(Br)c(C3OC(=O)c4ccccc43)cc2c2cc(C3OC(=O)c4ccccc43)c(Br)cc21.
What is the InChIKey of 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is OEGCOAXNGQQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Br2NO4/c1-2-3-4-9-14-37-29-17-27(35)25(31-19-10-5-7-12-21(19)33(38)40-31)15-23(29)24-16-26(28(36)18-30(24)37)32-20-11-6-8-13-22(20)34(39)41-32/h5-8,10-13,15-18,31-32H,2-4,9,14H2,1H3.
What are the key properties of 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one?
3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 673.40 g/mol, XLogP of 9.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-dibromo-9-hexyl-6-(3-oxo-1H-2-benzofuran-1-yl)carbazol-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 135030440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).