propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate

C33H27Br2NO2 — CID 153423231

IUPACpropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)c1cc(CCC)ccc1n2-c1ccc(C#Cc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C33H27Br2NO2/c1-3-5-23-10-14-31-29(19-23)30-20-25(33(37)38-16-4-2)11-15-32(30)36(31)28-12-8-22(9-13-28)6-7-24-17-26(34)21-27(35)18-24/h8-15,17-21H,3-5,16H2,1-2H3
InChIKeyOJLPCCQANZKMKO-UHFFFAOYSA-N
MW629.39 g/mol
LogP9.23
Rot. Bonds6

About propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate

propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate (PubChem CID 153423231) has the molecular formula C33H27Br2NO2 and a molecular weight of 629.39 g/mol. Its IUPAC name is propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate.

Molecular Properties

Compound Namepropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate
PubChem CID153423231
Molecular FormulaC33H27Br2NO2
Molecular Weight629.39 g/mol
Exact Mass627.04
IUPAC Namepropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)c1cc(CCC)ccc1n2-c1ccc(C#Cc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C33H27Br2NO2/c1-3-5-23-10-14-31-29(19-23)30-20-25(33(37)38-16-4-2)11-15-32(30)36(31)28-12-8-22(9-13-28)6-7-24-17-26(34)21-27(35)18-24/h8-15,17-21H,3-5,16H2,1-2H3
InChIKeyOJLPCCQANZKMKO-UHFFFAOYSA-N
XLogP9.23
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.39
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?
The IUPAC name of propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate (CID 153423231) is propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate.
What is the SMILES notation for propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?
The canonical SMILES for propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate is CCCOC(=O)c1ccc2c(c1)c1cc(CCC)ccc1n2-c1ccc(C#Cc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?
The InChIKey is OJLPCCQANZKMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Br2NO2/c1-3-5-23-10-14-31-29(19-23)30-20-25(33(37)38-16-4-2)11-15-32(30)36(31)28-12-8-22(9-13-28)6-7-24-17-26(34)21-27(35)18-24/h8-15,17-21H,3-5,16H2,1-2H3.
What are the key properties of propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?
propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate has a molecular weight of 629.39 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]-6-propylcarbazole-3-carboxylate is sourced from PubChem (CID 153423231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).