9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole

C33H33BrN2 — CID 143799972

IUPAC9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole
SMILESC=C/C=C\c1c(CC)c(C)c(/C=C\CC)n1-c1cc(Br)cc(-n2c3c(c4ccccc42)CCC=C3)c1
InChIInChI=1S/C33H33BrN2/c1-5-8-16-30-23(4)27(7-3)31(17-9-6-2)35(30)25-20-24(34)21-26(22-25)36-32-18-12-10-14-28(32)29-15-11-13-19-33(29)36/h6,8-10,12-14,16-22H,2,5,7,11,15H2,1,3-4H3/b16-8-,17-9-
InChIKeyWVOSBIGCXUZCJI-JCDHFMOQSA-N
MW537.55 g/mol
LogP9.64
Rot. Bonds7

About 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole

9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole (PubChem CID 143799972) has the molecular formula C33H33BrN2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole.

Molecular Properties

Compound Name9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole
PubChem CID143799972
Molecular FormulaC33H33BrN2
Molecular Weight537.55 g/mol
Exact Mass536.18
IUPAC Name9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole
SMILESC=C/C=C\c1c(CC)c(C)c(/C=C\CC)n1-c1cc(Br)cc(-n2c3c(c4ccccc42)CCC=C3)c1
InChIInChI=1S/C33H33BrN2/c1-5-8-16-30-23(4)27(7-3)31(17-9-6-2)35(30)25-20-24(34)21-26(22-25)36-32-18-12-10-14-28(32)29-15-11-13-19-33(29)36/h6,8-10,12-14,16-22H,2,5,7,11,15H2,1,3-4H3/b16-8-,17-9-
InChIKeyWVOSBIGCXUZCJI-JCDHFMOQSA-N
XLogP9.64
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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9-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-3,4-dihydrocarbazole
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5,11-bis(4-methylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
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9-[4-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,5-dimethylphenyl]phenyl]carbazole
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CID 163625647
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(4-carbazol-9-ylphenyl)-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-phenyl-sulfanylidene-λ5-phosphane
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2-ethenyl-3-methyl-1-phenyl-4,5-dihydroindole
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Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole?
The IUPAC name of 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole (CID 143799972) is 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole.
What is the SMILES notation for 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole?
The canonical SMILES for 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole is C=C/C=C\c1c(CC)c(C)c(/C=C\CC)n1-c1cc(Br)cc(-n2c3c(c4ccccc42)CCC=C3)c1.
What is the InChIKey of 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole?
The InChIKey is WVOSBIGCXUZCJI-JCDHFMOQSA-N. The full InChI is InChI=1S/C33H33BrN2/c1-5-8-16-30-23(4)27(7-3)31(17-9-6-2)35(30)25-20-24(34)21-26(22-25)36-32-18-12-10-14-28(32)29-15-11-13-19-33(29)36/h6,8-10,12-14,16-22H,2,5,7,11,15H2,1,3-4H3/b16-8-,17-9-.
What are the key properties of 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole?
9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole has a molecular weight of 537.55 g/mol, XLogP of 9.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-5-[(Z)-but-1-enyl]-3-ethyl-4-methylpyrrol-1-yl]phenyl]-3,4-dihydrocarbazole is sourced from PubChem (CID 143799972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).