N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline

C54H39NO2 — CID 175635890

IUPACN-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/N(C1=CC=C(c2cccc3c2oc2ccccc23)CC1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C54H39NO2/c1-2-12-41(45-17-10-19-49-47-15-6-8-21-51(47)56-53(45)49)35-36-55(43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-4-3-5-14-37)44-33-29-42(30-34-44)46-18-11-20-50-48-16-7-9-22-52(48)57-54(46)50/h2-29,31-33,35-36H,1,30,34H2/b36-35-,41-12+
InChIKeyGODUEMUZBAFWLD-ONWVNZBPSA-N
MW733.91 g/mol
LogP15.17
Rot. Bonds9

About N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline

N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline (PubChem CID 175635890) has the molecular formula C54H39NO2 and a molecular weight of 733.91 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline
PubChem CID175635890
Molecular FormulaC54H39NO2
Molecular Weight733.91 g/mol
Exact Mass733.30
IUPAC NameN-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/N(C1=CC=C(c2cccc3c2oc2ccccc23)CC1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C54H39NO2/c1-2-12-41(45-17-10-19-49-47-15-6-8-21-51(47)56-53(45)49)35-36-55(43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-4-3-5-14-37)44-33-29-42(30-34-44)46-18-11-20-50-48-16-7-9-22-52(48)57-54(46)50/h2-29,31-33,35-36H,1,30,34H2/b36-35-,41-12+
InChIKeyGODUEMUZBAFWLD-ONWVNZBPSA-N
XLogP15.17
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.91
LogP ≤ 515.17
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 N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline (CID 175635890) is N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline is C=C/C=C(\C=C/N(C1=CC=C(c2cccc3c2oc2ccccc23)CC1)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1cccc2c1oc1ccccc12.
What is the InChIKey of N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline?
The InChIKey is GODUEMUZBAFWLD-ONWVNZBPSA-N. The full InChI is InChI=1S/C54H39NO2/c1-2-12-41(45-17-10-19-49-47-15-6-8-21-51(47)56-53(45)49)35-36-55(43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-4-3-5-14-37)44-33-29-42(30-34-44)46-18-11-20-50-48-16-7-9-22-52(48)57-54(46)50/h2-29,31-33,35-36H,1,30,34H2/b36-35-,41-12+.
What are the key properties of N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline?
N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline has a molecular weight of 733.91 g/mol, XLogP of 15.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylcyclohexa-1,3-dien-1-yl)-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 175635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).