N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine

C48H37NO — CID 145067471

IUPACN-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
SMILESC=C/C=C\C(=C)C1=CC(c2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc4oc5ccccc5c4c3)cc2)=CCC1
InChIInChI=1S/C48H37NO/c1-3-4-12-34(2)38-15-10-16-39(31-38)36-21-25-42(26-22-36)49(44-29-30-48-46(33-44)45-19-8-9-20-47(45)50-48)43-27-23-37(24-28-43)41-18-11-17-40(32-41)35-13-6-5-7-14-35/h3-9,11-14,16-33H,1-2,10,15H2/b12-4-
InChIKeyUVJAFHQQUCIPPM-QCDXTXTGSA-N
MW643.83 g/mol
LogP13.79
Rot. Bonds9

About N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine

N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine (PubChem CID 145067471) has the molecular formula C48H37NO and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine.

Molecular Properties

Compound NameN-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
PubChem CID145067471
Molecular FormulaC48H37NO
Molecular Weight643.83 g/mol
Exact Mass643.29
IUPAC NameN-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
SMILESC=C/C=C\C(=C)C1=CC(c2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc4oc5ccccc5c4c3)cc2)=CCC1
InChIInChI=1S/C48H37NO/c1-3-4-12-34(2)38-15-10-16-39(31-38)36-21-25-42(26-22-36)49(44-29-30-48-46(33-44)45-19-8-9-20-47(45)50-48)43-27-23-37(24-28-43)41-18-11-17-40(32-41)35-13-6-5-7-14-35/h3-9,11-14,16-33H,1-2,10,15H2/b12-4-
InChIKeyUVJAFHQQUCIPPM-QCDXTXTGSA-N
XLogP13.79
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 513.79
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

N-dibenzofuran-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 121325419
3-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 121327922
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]naphthalen-2-amine
CID 118405802
N-[4-[3-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296561
N-[4-[4-[3-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296581
3-dibenzofuran-2-yl-N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 118428337
N-(4-dibenzofuran-2-ylphenyl)-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 118405810
3-N-dibenzofuran-2-yl-1-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-N-phenylbenzene-1,3-diamine
CID 145448341
3-N-dibenzofuran-2-yl-1-N,1-N,3-N,5-N,5-N-pentakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605058
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
The IUPAC name of N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine (CID 145067471) is N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine.
What is the SMILES notation for N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
The canonical SMILES for N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine is C=C/C=C\C(=C)C1=CC(c2ccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc4oc5ccccc5c4c3)cc2)=CCC1.
What is the InChIKey of N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
The InChIKey is UVJAFHQQUCIPPM-QCDXTXTGSA-N. The full InChI is InChI=1S/C48H37NO/c1-3-4-12-34(2)38-15-10-16-39(31-38)36-21-25-42(26-22-36)49(44-29-30-48-46(33-44)45-19-8-9-20-47(45)50-48)43-27-23-37(24-28-43)41-18-11-17-40(32-41)35-13-6-5-7-14-35/h3-9,11-14,16-33H,1-2,10,15H2/b12-4-.
What are the key properties of N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine has a molecular weight of 643.83 g/mol, XLogP of 13.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine is sourced from PubChem (CID 145067471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).