N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

C52H33NOS — CID 155105598

IUPACN-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4c(-c5ccccc5)oc5c6ccccc6c6ccccc6c45)cc3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C52H33NOS/c1-3-14-34(15-4-1)35-26-30-38(31-27-35)53(46-24-13-23-45-42-20-11-12-25-47(42)55-52(45)46)39-32-28-36(29-33-39)48-49-43-21-9-7-18-40(43)41-19-8-10-22-44(41)51(49)54-50(48)37-16-5-2-6-17-37/h1-33H
InChIKeyWWKIDELJHKZYJE-UHFFFAOYSA-N
MW719.91 g/mol
LogP15.58
Rot. Bonds6

About N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine

N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 155105598) has the molecular formula C52H33NOS and a molecular weight of 719.91 g/mol. Its IUPAC name is N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID155105598
Molecular FormulaC52H33NOS
Molecular Weight719.91 g/mol
Exact Mass719.23
IUPAC NameN-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4c(-c5ccccc5)oc5c6ccccc6c6ccccc6c45)cc3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C52H33NOS/c1-3-14-34(15-4-1)35-26-30-38(31-27-35)53(46-24-13-23-45-42-20-11-12-25-47(42)55-52(45)46)39-32-28-36(29-33-39)48-49-43-21-9-7-18-40(43)41-19-8-10-22-44(41)51(49)54-50(48)37-16-5-2-6-17-37/h1-33H
InChIKeyWWKIDELJHKZYJE-UHFFFAOYSA-N
XLogP15.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-phenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 155105491
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N,2,4-triphenyl-N-[4-(3-phenylphenanthro[9,10-b]furan-2-yl)phenyl]aniline
CID 155105489
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-dibenzothiophen-2-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine
CID 160550206
N-[4-(2-phenyldibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 140919317
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
N-dibenzothiophen-4-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
CID 169295126
N-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 155105495

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine (CID 155105598) is N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4c(-c5ccccc5)oc5c6ccccc6c6ccccc6c45)cc3)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is WWKIDELJHKZYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NOS/c1-3-14-34(15-4-1)35-26-30-38(31-27-35)53(46-24-13-23-45-42-20-11-12-25-47(42)55-52(45)46)39-32-28-36(29-33-39)48-49-43-21-9-7-18-40(43)41-19-8-10-22-44(41)51(49)54-50(48)37-16-5-2-6-17-37/h1-33H.
What are the key properties of N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine?
N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 719.91 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylphenanthro[9,10-b]furan-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 155105598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).