N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine

C64H41NS — CID 169063761

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C64H41NS/c1-3-16-44(17-4-1)62-58-25-10-9-23-55(58)56-38-36-51(41-60(56)63(62)45-18-5-2-6-19-45)65(50-21-13-20-47(40-50)54-26-14-27-59-57-24-11-12-28-61(57)66-64(54)59)49-34-31-42(32-35-49)46-33-37-53-48(39-46)30-29-43-15-7-8-22-52(43)53/h1-41H
InChIKeyJQZCDINBVWQYLB-UHFFFAOYSA-N
MW856.11 g/mol
LogP18.81
Rot. Bonds7

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

N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine (PubChem CID 169063761) has the molecular formula C64H41NS and a molecular weight of 856.11 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
PubChem CID169063761
Molecular FormulaC64H41NS
Molecular Weight856.11 g/mol
Exact Mass855.30
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C64H41NS/c1-3-16-44(17-4-1)62-58-25-10-9-23-55(58)56-38-36-51(41-60(56)63(62)45-18-5-2-6-19-45)65(50-21-13-20-47(40-50)54-26-14-27-59-57-24-11-12-28-61(57)66-64(54)59)49-34-31-42(32-35-49)46-33-37-53-48(39-46)30-29-43-15-7-8-22-52(43)53/h1-41H
InChIKeyJQZCDINBVWQYLB-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'}

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064842
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(3-dibenzothiophen-4-ylphenyl)-9,10-diphenyl-N-(3-phenylphenyl)phenanthren-2-amine
CID 169064800
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 169063836
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
N-(4-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767596
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine (CID 169063761) is N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine is c1ccc(-c2c(-c3ccccc3)c3cc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine?
The InChIKey is JQZCDINBVWQYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NS/c1-3-16-44(17-4-1)62-58-25-10-9-23-55(58)56-38-36-51(41-60(56)63(62)45-18-5-2-6-19-45)65(50-21-13-20-47(40-50)54-26-14-27-59-57-24-11-12-28-61(57)66-64(54)59)49-34-31-42(32-35-49)46-33-37-53-48(39-46)30-29-43-15-7-8-22-52(43)53/h1-41H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-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-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine is sourced from PubChem (CID 169063761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).