dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate

C34H27Br2NO4 — CID 126737098

IUPACdipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate
SMILESCCCOC(=O)c1ccc2c(c1)c1cc(C(=O)OCCC)ccc1n2-c1ccc(C#Cc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C34H27Br2NO4/c1-3-15-40-33(38)24-9-13-31-29(19-24)30-20-25(34(39)41-16-4-2)10-14-32(30)37(31)28-11-7-22(8-12-28)5-6-23-17-26(35)21-27(36)18-23/h7-14,17-21H,3-4,15-16H2,1-2H3
InChIKeyPQDCHQGTIWMZEP-UHFFFAOYSA-N
MW673.40 g/mol
LogP8.84
Rot. Bonds7

About dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate

dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate (PubChem CID 126737098) has the molecular formula C34H27Br2NO4 and a molecular weight of 673.40 g/mol. Its IUPAC name is dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate.

Molecular Properties

Compound Namedipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate
PubChem CID126737098
Molecular FormulaC34H27Br2NO4
Molecular Weight673.40 g/mol
Exact Mass671.03
IUPAC Namedipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate
SMILESCCCOC(=O)c1ccc2c(c1)c1cc(C(=O)OCCC)ccc1n2-c1ccc(C#Cc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C34H27Br2NO4/c1-3-15-40-33(38)24-9-13-31-29(19-24)30-20-25(34(39)41-16-4-2)10-14-32(30)37(31)28-11-7-22(8-12-28)5-6-23-17-26(35)21-27(36)18-23/h7-14,17-21H,3-4,15-16H2,1-2H3
InChIKeyPQDCHQGTIWMZEP-UHFFFAOYSA-N
XLogP8.84
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 ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate?
The IUPAC name of dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate (CID 126737098) is dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate.
What is the SMILES notation for dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate?
The canonical SMILES for dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate is CCCOC(=O)c1ccc2c(c1)c1cc(C(=O)OCCC)ccc1n2-c1ccc(C#Cc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate?
The InChIKey is PQDCHQGTIWMZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Br2NO4/c1-3-15-40-33(38)24-9-13-31-29(19-24)30-20-25(34(39)41-16-4-2)10-14-32(30)37(31)28-11-7-22(8-12-28)5-6-23-17-26(35)21-27(36)18-23/h7-14,17-21H,3-4,15-16H2,1-2H3.
What are the key properties of dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate?
dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate has a molecular weight of 673.40 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 9-[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]carbazole-3,6-dicarboxylate is sourced from PubChem (CID 126737098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).