3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C50H34N2S — CID 162770381

IUPAC3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C50H34N2S/c1-4-17-37(18-5-1)51(38-19-6-2-7-20-38)41-30-36(47-32-35-16-10-11-23-43(35)44-24-12-13-25-45(44)47)31-42(33-41)52(39-21-8-3-9-22-39)40-28-29-50-48(34-40)46-26-14-15-27-49(46)53-50/h1-34H
InChIKeyDDYRJKFSUOAJQL-UHFFFAOYSA-N
MW694.90 g/mol
LogP14.97
Rot. Bonds7

About 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 162770381) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID162770381
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC Name3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C50H34N2S/c1-4-17-37(18-5-1)51(38-19-6-2-7-20-38)41-30-36(47-32-35-16-10-11-23-43(35)44-24-12-13-25-45(44)47)31-42(33-41)52(39-21-8-3-9-22-39)40-28-29-50-48(34-40)46-26-14-15-27-49(46)53-50/h1-34H
InChIKeyDDYRJKFSUOAJQL-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

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 166566603
N-phenyl-N-[4-[5-(N-phenylanilino)phenanthren-9-yl]phenyl]dibenzothiophen-2-amine
CID 170285392
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
CID 153243030
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
1-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine;5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine;5-phenanthren-9-yl-1-N,3-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)-3-N-(2-phenylphenyl)benzene-1,3-diamine
CID 163748630
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 162770448
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604927
N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
CID 129118387

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 162770381) is 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is DDYRJKFSUOAJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c1-4-17-37(18-5-1)51(38-19-6-2-7-20-38)41-30-36(47-32-35-16-10-11-23-43(35)44-24-12-13-25-45(44)47)31-42(33-41)52(39-21-8-3-9-22-39)40-28-29-50-48(34-40)46-26-14-15-27-49(46)53-50/h1-34H.
What are the key properties of 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine 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 3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 162770381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).