9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole

C36H49NO4 — CID 163844886

IUPAC9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole
SMILESCCOC(C)(CC)COCCOc1cc(-c2ccc3c(c2)c2ccccc2n3C(CC(C)C)C(C)C)ccc1OC
InChIInChI=1S/C36H49NO4/c1-9-36(7,41-10-2)24-39-19-20-40-35-23-28(16-18-34(35)38-8)27-15-17-32-30(22-27)29-13-11-12-14-31(29)37(32)33(26(5)6)21-25(3)4/h11-18,22-23,25-26,33H,9-10,19-21,24H2,1-8H3
InChIKeyOPGNDDGTSWILLQ-UHFFFAOYSA-N
MW559.79 g/mol
LogP9.31
Rot. Bonds15

About 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole

9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole (PubChem CID 163844886) has the molecular formula C36H49NO4 and a molecular weight of 559.79 g/mol. Its IUPAC name is 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole.

Molecular Properties

Compound Name9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole
PubChem CID163844886
Molecular FormulaC36H49NO4
Molecular Weight559.79 g/mol
Exact Mass559.37
IUPAC Name9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole
SMILESCCOC(C)(CC)COCCOc1cc(-c2ccc3c(c2)c2ccccc2n3C(CC(C)C)C(C)C)ccc1OC
InChIInChI=1S/C36H49NO4/c1-9-36(7,41-10-2)24-39-19-20-40-35-23-28(16-18-34(35)38-8)27-15-17-32-30(22-27)29-13-11-12-14-31(29)37(32)33(26(5)6)21-25(3)4/h11-18,22-23,25-26,33H,9-10,19-21,24H2,1-8H3
InChIKeyOPGNDDGTSWILLQ-UHFFFAOYSA-N
XLogP9.31
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole?
The IUPAC name of 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole (CID 163844886) is 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole.
What is the SMILES notation for 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole?
The canonical SMILES for 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole is CCOC(C)(CC)COCCOc1cc(-c2ccc3c(c2)c2ccccc2n3C(CC(C)C)C(C)C)ccc1OC.
What is the InChIKey of 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole?
The InChIKey is OPGNDDGTSWILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO4/c1-9-36(7,41-10-2)24-39-19-20-40-35-23-28(16-18-34(35)38-8)27-15-17-32-30(22-27)29-13-11-12-14-31(29)37(32)33(26(5)6)21-25(3)4/h11-18,22-23,25-26,33H,9-10,19-21,24H2,1-8H3.
What are the key properties of 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole?
9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole has a molecular weight of 559.79 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethylhexan-3-yl)-3-[3-[2-(2-ethoxy-2-methylbutoxy)ethoxy]-4-methoxyphenyl]carbazole is sourced from PubChem (CID 163844886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).