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

C68H45NS — CID 169064173

IUPACN-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)cc3)cc2)cc1
InChIInChI=1S/C68H45NS/c1-4-16-46(17-5-1)47-30-32-48(33-31-47)49-34-39-55(40-35-49)69(56-41-36-50(37-42-56)58-27-15-28-63-61-25-12-13-29-65(61)70-68(58)63)57-23-14-22-53(44-57)54-38-43-60-59-24-10-11-26-62(59)66(51-18-6-2-7-19-51)67(64(60)45-54)52-20-8-3-9-21-52/h1-45H
InChIKeyGUKYGBPYRIUFPH-UHFFFAOYSA-N
MW908.18 g/mol
LogP19.83
Rot. Bonds9

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

N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 169064173) has the molecular formula C68H45NS and a molecular weight of 908.18 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID169064173
Molecular FormulaC68H45NS
Molecular Weight908.18 g/mol
Exact Mass907.33
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)cc3)cc2)cc1
InChIInChI=1S/C68H45NS/c1-4-16-46(17-5-1)47-30-32-48(33-31-47)49-34-39-55(40-35-49)69(56-41-36-50(37-42-56)58-27-15-28-63-61-25-12-13-29-65(61)70-68(58)63)57-23-14-22-53(44-57)54-38-43-60-59-24-10-11-26-62(59)66(51-18-6-2-7-19-51)67(64(60)45-54)52-20-8-3-9-21-52/h1-45H
InChIKeyGUKYGBPYRIUFPH-UHFFFAOYSA-N
XLogP19.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.18
LogP ≤ 519.83
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-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539
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-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-2,6-diphenylaniline
CID 169065383
N-(3-dibenzothiophen-4-ylphenyl)-9,10-diphenyl-N-(3-phenylphenyl)phenanthren-2-amine
CID 169064800
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 169063836
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 142541696
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062517
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-phenyl-N-[4-(5,6,7,8-tetraphenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 161434053
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 169064173) is N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)cc3)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is GUKYGBPYRIUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45NS/c1-4-16-46(17-5-1)47-30-32-48(33-31-47)49-34-39-55(40-35-49)69(56-41-36-50(37-42-56)58-27-15-28-63-61-25-12-13-29-65(61)70-68(58)63)57-23-14-22-53(44-57)54-38-43-60-59-24-10-11-26-62(59)66(51-18-6-2-7-19-51)67(64(60)45-54)52-20-8-3-9-21-52/h1-45H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 908.18 g/mol, XLogP of 19.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 169064173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).