3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline

C52H39NO — CID 167143567

IUPAC3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC2C(c3ccc(N(c4cccc(-c5ccccc5)c4)C4C=C(c5ccccc5)C=CC4)cc3)=Cc3c(oc4c(-c5ccccc5)cccc34)C2C=C1
InChIInChI=1S/C52H39NO/c1-4-15-36(16-5-1)40-21-12-23-43(33-40)53(44-24-13-22-41(34-44)37-17-6-2-7-18-37)42-31-29-39(30-32-42)49-35-50-48-28-14-27-45(38-19-8-3-9-20-38)51(48)54-52(50)47-26-11-10-25-46(47)49/h1-23,25-35,44,46-47H,24H2
InChIKeyPXFOTVDXMQPMNR-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.70
Rot. Bonds7

About 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline

3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline (PubChem CID 167143567) has the molecular formula C52H39NO and a molecular weight of 693.89 g/mol. Its IUPAC name is 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline.

Molecular Properties

Compound Name3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline
PubChem CID167143567
Molecular FormulaC52H39NO
Molecular Weight693.89 g/mol
Exact Mass693.30
IUPAC Name3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC2C(c3ccc(N(c4cccc(-c5ccccc5)c4)C4C=C(c5ccccc5)C=CC4)cc3)=Cc3c(oc4c(-c5ccccc5)cccc34)C2C=C1
InChIInChI=1S/C52H39NO/c1-4-15-36(16-5-1)40-21-12-23-43(33-40)53(44-24-13-22-41(34-44)37-17-6-2-7-18-37)42-31-29-39(30-32-42)49-35-50-48-28-14-27-45(38-19-8-3-9-20-38)51(48)54-52(50)47-26-11-10-25-46(47)49/h1-23,25-35,44,46-47H,24H2
InChIKeyPXFOTVDXMQPMNR-UHFFFAOYSA-N
XLogP13.70
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(5-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-10-yl)aniline
CID 167144391
3-[3-[3-[[4-(4a,9b-dihydrodibenzofuran-4-yl)cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylamino]cyclohexa-1,5-dien-1-yl]phenyl]-N-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-4-ylphenyl)aniline
CID 130461976
N-[3-(6-cyclohexa-2,4-dien-1-yldibenzofuran-4-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 130241398
5-[3-dibenzofuran-1-yl-5-(3-phenylphenyl)phenyl]-9-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
CID 167402080
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;4-N,4-N-diphenyl-1-N-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158633743
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
4-(4a,9b-dihydrodibenzofuran-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]aniline
CID 121321591
N-[4-(7-methylspiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl)phenyl]-N-naphthalen-2-yl-6-phenyl-3,4-dihydrodibenzofuran-4-amine
CID 166777300
N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]dibenzofuran-4-yl]aniline;4-methyl-N-[4-[6-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]dibenzofuran-4-yl]phenyl]-N-(4-methylphenyl)aniline;3-phenyl-N-(3-phenylphenyl)-N-[4-[6-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]dibenzofuran-4-yl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[6-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-4-yl]phenyl]aniline
CID 158337662
4-phenyl-N-[4-[3-[4-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 121296601
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[1-(2-phenylphenyl)-9H-carbazol-3-yl]aniline
CID 145110255

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline?
The IUPAC name of 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline (CID 167143567) is 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline.
What is the SMILES notation for 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline?
The canonical SMILES for 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline is C1=CC2C(c3ccc(N(c4cccc(-c5ccccc5)c4)C4C=C(c5ccccc5)C=CC4)cc3)=Cc3c(oc4c(-c5ccccc5)cccc34)C2C=C1.
What is the InChIKey of 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline?
The InChIKey is PXFOTVDXMQPMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NO/c1-4-15-36(16-5-1)40-21-12-23-43(33-40)53(44-24-13-22-41(34-44)37-17-6-2-7-18-37)42-31-29-39(30-32-42)49-35-50-48-28-14-27-45(38-19-8-3-9-20-38)51(48)54-52(50)47-26-11-10-25-46(47)49/h1-23,25-35,44,46-47H,24H2.
What are the key properties of 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline?
3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline has a molecular weight of 693.89 g/mol, XLogP of 13.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[4-(10-phenyl-4a,11b-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylcyclohexa-2,4-dien-1-yl)aniline is sourced from PubChem (CID 167143567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).