7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine

C52H38N2O — CID 123802845

IUPAC7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine
SMILESCC=CC=C(C)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3cc(-c4cccc5c4oc4ccccc45)cc4ccc1c2c43
InChIInChI=1S/C52H38N2O/c1-3-4-17-35(2)53(39-18-8-5-9-19-39)47-34-48(54(40-20-10-6-11-21-40)41-22-12-7-13-23-41)46-31-29-37-33-38(32-36-28-30-45(47)51(46)50(36)37)42-25-16-26-44-43-24-14-15-27-49(43)55-52(42)44/h3-34H,1-2H3
InChIKeyFURAZPXJNQEJJC-UHFFFAOYSA-N
MW706.89 g/mol
LogP15.24
Rot. Bonds8

About 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine

7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine (PubChem CID 123802845) has the molecular formula C52H38N2O and a molecular weight of 706.89 g/mol. Its IUPAC name is 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine.

Molecular Properties

Compound Name7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine
PubChem CID123802845
Molecular FormulaC52H38N2O
Molecular Weight706.89 g/mol
Exact Mass706.30
IUPAC Name7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine
SMILESCC=CC=C(C)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3cc(-c4cccc5c4oc4ccccc45)cc4ccc1c2c43
InChIInChI=1S/C52H38N2O/c1-3-4-17-35(2)53(39-18-8-5-9-19-39)47-34-48(54(40-20-10-6-11-21-40)41-22-12-7-13-23-41)46-31-29-37-33-38(32-36-28-30-45(47)51(46)50(36)37)42-25-16-26-44-43-24-14-15-27-49(43)55-52(42)44/h3-34H,1-2H3
InChIKeyFURAZPXJNQEJJC-UHFFFAOYSA-N
XLogP15.24
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-3-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-7-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 162121017
1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 58461954
N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine
CID 58461967
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412293
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
CID 123387446
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 137392933
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968
4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene
CID 144795077
N-(4-dibenzofuran-4-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-[2-(4-phenylphenyl)phenyl]phenyl]aniline
CID 172502739
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917

Frequently Asked Questions

What is the IUPAC name of 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine?
The IUPAC name of 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine (CID 123802845) is 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine.
What is the SMILES notation for 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine?
The canonical SMILES for 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine is CC=CC=C(C)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)c2ccc3cc(-c4cccc5c4oc4ccccc45)cc4ccc1c2c43.
What is the InChIKey of 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine?
The InChIKey is FURAZPXJNQEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2O/c1-3-4-17-35(2)53(39-18-8-5-9-19-39)47-34-48(54(40-20-10-6-11-21-40)41-22-12-7-13-23-41)46-31-29-37-33-38(32-36-28-30-45(47)51(46)50(36)37)42-25-16-26-44-43-24-14-15-27-49(43)55-52(42)44/h3-34H,1-2H3.
What are the key properties of 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine?
7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine has a molecular weight of 706.89 g/mol, XLogP of 15.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dibenzofuran-4-yl-1-N-hexa-2,4-dien-2-yl-1-N,3-N,3-N-triphenylpyrene-1,3-diamine is sourced from PubChem (CID 123802845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).