N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine

C52H35NOS — CID 154960964

IUPACN-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine
SMILESC1=CCC(c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4ccccc34)cc2)C(c2cccc3c2oc2ccccc23)=C1
InChIInChI=1S/C52H35NOS/c1-2-14-41-35(11-1)12-9-20-48(41)53(38-28-23-34(24-29-38)37-27-32-51-47(33-37)44-17-6-8-22-50(44)55-51)39-30-25-36(26-31-39)40-13-3-4-15-42(40)45-18-10-19-46-43-16-5-7-21-49(43)54-52(45)46/h1-12,14-33,40H,13H2
InChIKeyXWJFVPQKTAVWGF-UHFFFAOYSA-N
MW721.93 g/mol
LogP15.37
Rot. Bonds6

About N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine

N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine (PubChem CID 154960964) has the molecular formula C52H35NOS and a molecular weight of 721.93 g/mol. Its IUPAC name is N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine
PubChem CID154960964
Molecular FormulaC52H35NOS
Molecular Weight721.93 g/mol
Exact Mass721.24
IUPAC NameN-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine
SMILESC1=CCC(c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4ccccc34)cc2)C(c2cccc3c2oc2ccccc23)=C1
InChIInChI=1S/C52H35NOS/c1-2-14-41-35(11-1)12-9-20-48(41)53(38-28-23-34(24-29-38)37-27-32-51-47(33-37)44-17-6-8-22-50(44)55-51)39-30-25-36(26-31-39)40-13-3-4-15-42(40)45-18-10-19-46-43-16-5-7-21-49(43)54-52(45)46/h1-12,14-33,40H,13H2
InChIKeyXWJFVPQKTAVWGF-UHFFFAOYSA-N
XLogP15.37
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-4-amine
CID 167324430
N,N-bis(4-dibenzofuran-4-ylphenyl)naphthalen-1-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-4-phenylaniline;8-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160881655
N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
CID 154961721
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164972461
N-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-2-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 167326462
N-[4-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 121383334
N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline
CID 168767541
N-[4-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)phenyl]-N-phenylnaphthalen-1-amine
CID 121383327
N-(2-dibenzothiophen-2-ylphenyl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 167326338
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]dibenzofuran-1-amine
CID 155187007
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine?
The IUPAC name of N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine (CID 154960964) is N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine.
What is the SMILES notation for N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine?
The canonical SMILES for N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine is C1=CCC(c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4ccccc34)cc2)C(c2cccc3c2oc2ccccc23)=C1.
What is the InChIKey of N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine?
The InChIKey is XWJFVPQKTAVWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NOS/c1-2-14-41-35(11-1)12-9-20-48(41)53(38-28-23-34(24-29-38)37-27-32-51-47(33-37)44-17-6-8-22-50(44)55-51)39-30-25-36(26-31-39)40-13-3-4-15-42(40)45-18-10-19-46-43-16-5-7-21-49(43)54-52(45)46/h1-12,14-33,40H,13H2.
What are the key properties of N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine?
N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine has a molecular weight of 721.93 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine is sourced from PubChem (CID 154960964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).