9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole

C36H26BrN3 — CID 89232561

IUPAC9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole
SMILESC=C/C=C\c1c(C)c2ccccc2n1-c1cc(-c2cncc(Br)c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C36H26BrN3/c1-3-4-14-33-24(2)30-11-5-8-15-34(30)39(33)28-19-25(26-18-27(37)23-38-22-26)20-29(21-28)40-35-16-9-6-12-31(35)32-13-7-10-17-36(32)40/h3-23H,1H2,2H3/b14-4-
InChIKeyLTCDVLJSCXBHFJ-CPSFFCFKSA-N
MW580.53 g/mol
LogP10.06
Rot. Bonds5

About 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole

9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole (PubChem CID 89232561) has the molecular formula C36H26BrN3 and a molecular weight of 580.53 g/mol. Its IUPAC name is 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole
PubChem CID89232561
Molecular FormulaC36H26BrN3
Molecular Weight580.53 g/mol
Exact Mass579.13
IUPAC Name9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole
SMILESC=C/C=C\c1c(C)c2ccccc2n1-c1cc(-c2cncc(Br)c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C36H26BrN3/c1-3-4-14-33-24(2)30-11-5-8-15-34(30)39(33)28-19-25(26-18-27(37)23-38-22-26)20-29(21-28)40-35-16-9-6-12-31(35)32-13-7-10-17-36(32)40/h3-23H,1H2,2H3/b14-4-
InChIKeyLTCDVLJSCXBHFJ-CPSFFCFKSA-N
XLogP10.06
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole?
The IUPAC name of 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole (CID 89232561) is 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole?
The canonical SMILES for 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole is C=C/C=C\c1c(C)c2ccccc2n1-c1cc(-c2cncc(Br)c2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole?
The InChIKey is LTCDVLJSCXBHFJ-CPSFFCFKSA-N. The full InChI is InChI=1S/C36H26BrN3/c1-3-4-14-33-24(2)30-11-5-8-15-34(30)39(33)28-19-25(26-18-27(37)23-38-22-26)20-29(21-28)40-35-16-9-6-12-31(35)32-13-7-10-17-36(32)40/h3-23H,1H2,2H3/b14-4-.
What are the key properties of 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole?
9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole has a molecular weight of 580.53 g/mol, XLogP of 10.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(5-bromo-3-pyridinyl)-5-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]carbazole is sourced from PubChem (CID 89232561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).