2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline

C54H38N2O2 — CID 144511971

IUPAC2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline
SMILESC/C=C\C(=C/Cc1ccc2c(c1)c1cc3oc4ccccc4c3cc1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1)c1ccccc1Nc1ccccc1
InChIInChI=1S/C54H38N2O2/c1-2-13-36(40-16-6-9-21-48(40)55-38-14-4-3-5-15-38)26-24-35-25-31-49-45(32-35)46-34-53-47(43-18-8-10-22-51(43)57-53)33-50(46)56(49)39-29-27-37(28-30-39)41-19-12-20-44-42-17-7-11-23-52(42)58-54(41)44/h2-23,25-34,55H,24H2,1H3/b13-2-,36-26+
InChIKeyMLYGPUQNNTYWDD-DNDSPLBRSA-N
MW746.91 g/mol
LogP15.20
Rot. Bonds8

About 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline

2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline (PubChem CID 144511971) has the molecular formula C54H38N2O2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline.

Molecular Properties

Compound Name2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline
PubChem CID144511971
Molecular FormulaC54H38N2O2
Molecular Weight746.91 g/mol
Exact Mass746.29
IUPAC Name2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline
SMILESC/C=C\C(=C/Cc1ccc2c(c1)c1cc3oc4ccccc4c3cc1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1)c1ccccc1Nc1ccccc1
InChIInChI=1S/C54H38N2O2/c1-2-13-36(40-16-6-9-21-48(40)55-38-14-4-3-5-15-38)26-24-35-25-31-49-45(32-35)46-34-53-47(43-18-8-10-22-51(43)57-53)33-50(46)56(49)39-29-27-37(28-30-39)41-19-12-20-44-42-17-7-11-23-52(42)58-54(41)44/h2-23,25-34,55H,24H2,1H3/b13-2-,36-26+
InChIKeyMLYGPUQNNTYWDD-DNDSPLBRSA-N
XLogP15.20
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 515.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[8-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 137474197
3-dibenzofuran-2-yl-9-(4-dibenzofuran-4-ylphenyl)carbazole
CID 121449395
3-(3-dibenzofuran-2-ylphenyl)-9-(4-dibenzofuran-4-ylphenyl)carbazole
CID 137466609
2-dibenzofuran-4-yl-5,7-diphenylindolo[2,3-b]carbazole;5-(4-dibenzofuran-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenyl-2-(9-phenylcarbazol-3-yl)indolo[2,3-b]carbazole
CID 160885475
11-(4-dibenzofuran-4-ylphenyl)-3,5-diphenylindolo[3,2-b]carbazole
CID 126580169
3-benzyl-6-(6-benzyl-9-carbazol-9-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-carbazol-9-ylcarbazol-3-yl)-9-(4-dibenzofuran-4-ylphenyl)carbazole;3-(9-carbazol-9-ylcarbazol-3-yl)-9-(3,5-diphenylphenyl)carbazole
CID 160862721
3-benzyl-6-(6-benzyl-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-benzyl-6-(6-benzyl-9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;3-benzyl-6-(6-benzyl-9-dibenzofuran-4-ylcarbazol-3-yl)-9-phenylcarbazole
CID 162234095
2-(4-dibenzofuran-2-ylphenyl)-9-(4-dibenzofuran-4-ylphenyl)carbazole
CID 137474165
3-[10-[6-[4-[4-(10-dibenzofuran-2-ylanthracen-9-yl)carbazol-9-yl]phenyl]dibenzofuran-2-yl]anthracen-9-yl]-9-phenylcarbazole
CID 170302335
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
9-(4-dibenzofuran-4-ylphenyl)-3-methylcarbazole
CID 129128081
3-dibenzofuran-4-yl-9-[4-[8-(3-dibenzofuran-4-ylcarbazol-9-yl)dibenzofuran-2-yl]phenyl]carbazole
CID 121449462

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline?
The IUPAC name of 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline (CID 144511971) is 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline.
What is the SMILES notation for 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline?
The canonical SMILES for 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline is C/C=C\C(=C/Cc1ccc2c(c1)c1cc3oc4ccccc4c3cc1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1)c1ccccc1Nc1ccccc1.
What is the InChIKey of 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline?
The InChIKey is MLYGPUQNNTYWDD-DNDSPLBRSA-N. The full InChI is InChI=1S/C54H38N2O2/c1-2-13-36(40-16-6-9-21-48(40)55-38-14-4-3-5-15-38)26-24-35-25-31-49-45(32-35)46-34-53-47(43-18-8-10-22-51(43)57-53)33-50(46)56(49)39-29-27-37(28-30-39)41-19-12-20-44-42-17-7-11-23-52(42)58-54(41)44/h2-23,25-34,55H,24H2,1H3/b13-2-,36-26+.
What are the key properties of 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline?
2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline has a molecular weight of 746.91 g/mol, XLogP of 15.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-1-[11-(4-dibenzofuran-4-ylphenyl)-[1]benzofuro[3,2-b]carbazol-8-yl]hexa-2,4-dien-3-yl]-N-phenylaniline is sourced from PubChem (CID 144511971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).