N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine

C64H41NS — CID 169065452

IUPACN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc6sc7ccccc7c6c5)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C64H41NS/c1-3-16-43(17-4-1)63-57-28-12-11-25-53(57)55-36-32-46(39-60(55)64(63)44-18-5-2-6-19-44)45-21-15-22-49(38-45)65(50-35-37-62-59(41-50)56-27-13-14-29-61(56)66-62)48-33-30-42(31-34-48)58-40-47-20-7-8-23-51(47)52-24-9-10-26-54(52)58/h1-41H
InChIKeyMAXLHKYAVXMZRY-UHFFFAOYSA-N
MW856.11 g/mol
LogP18.81
Rot. Bonds7

About N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine (PubChem CID 169065452) has the molecular formula C64H41NS and a molecular weight of 856.11 g/mol. Its IUPAC name is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
PubChem CID169065452
Molecular FormulaC64H41NS
Molecular Weight856.11 g/mol
Exact Mass855.30
IUPAC NameN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc6sc7ccccc7c6c5)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C64H41NS/c1-3-16-43(17-4-1)63-57-28-12-11-25-53(57)55-36-32-46(39-60(55)64(63)44-18-5-2-6-19-44)45-21-15-22-49(38-45)65(50-35-37-62-59(41-50)56-27-13-14-29-61(56)66-62)48-33-30-42(31-34-48)58-40-47-20-7-8-23-51(47)52-24-9-10-26-54(52)58/h1-41H
InChIKeyMAXLHKYAVXMZRY-UHFFFAOYSA-N
XLogP18.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.11
LogP ≤ 518.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine with MolForge

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Related Compounds

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
CID 169062180
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine
CID 169062364
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 166566603
3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 162770381
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 169065390
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-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-phenyl-N-[4-(5,6,7,8-tetraphenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 161434053
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 169063321

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine (CID 169065452) is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc6sc7ccccc7c6c5)c4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is MAXLHKYAVXMZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NS/c1-3-16-43(17-4-1)63-57-28-12-11-25-53(57)55-36-32-46(39-60(55)64(63)44-18-5-2-6-19-44)45-21-15-22-49(38-45)65(50-35-37-62-59(41-50)56-27-13-14-29-61(56)66-62)48-33-30-42(31-34-48)58-40-47-20-7-8-23-51(47)52-24-9-10-26-54(52)58/h1-41H.
What are the key properties of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 856.11 g/mol, XLogP of 18.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 169065452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).