N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine

C50H34N2S — CID 162490119

IUPACN-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine
SMILESc1ccc(N(c2cc(-c3ccccc3N(c3ccccc3)c3ccccc3)c3c(ccc4ccccc43)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C50H34N2S/c1-4-17-37(18-5-1)51(40-30-31-45-44-25-13-15-27-48(44)53-49(45)34-40)41-32-36-29-28-35-16-10-11-23-42(35)50(36)46(33-41)43-24-12-14-26-47(43)52(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h1-34H
InChIKeyCVIRKMBEAQVZEZ-UHFFFAOYSA-N
MW694.90 g/mol
LogP14.97
Rot. Bonds7

About N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine

N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine (PubChem CID 162490119) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine
PubChem CID162490119
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC NameN-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine
SMILESc1ccc(N(c2cc(-c3ccccc3N(c3ccccc3)c3ccccc3)c3c(ccc4ccccc43)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C50H34N2S/c1-4-17-37(18-5-1)51(40-30-31-45-44-25-13-15-27-48(44)53-49(45)34-40)41-32-36-29-28-35-16-10-11-23-42(35)50(36)46(33-41)43-24-12-14-26-47(43)52(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h1-34H
InChIKeyCVIRKMBEAQVZEZ-UHFFFAOYSA-N
XLogP14.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 514.97
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

7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167411449
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-(3-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502469
N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168766637
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N,3,5-tetraphenylnaphthalene-2,7-diamine
CID 158058609
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine?
The IUPAC name of N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine (CID 162490119) is N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine.
What is the SMILES notation for N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine?
The canonical SMILES for N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine is c1ccc(N(c2cc(-c3ccccc3N(c3ccccc3)c3ccccc3)c3c(ccc4ccccc43)c2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine?
The InChIKey is CVIRKMBEAQVZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c1-4-17-37(18-5-1)51(40-30-31-45-44-25-13-15-27-48(44)53-49(45)34-40)41-32-36-29-28-35-16-10-11-23-42(35)50(36)46(33-41)43-24-12-14-26-47(43)52(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h1-34H.
What are the key properties of N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine?
N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine has a molecular weight of 694.90 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine is sourced from PubChem (CID 162490119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).