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

C66H43NS — CID 169065390

IUPACN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc6c(c5)sc5ccccc56)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C66H43NS/c1-3-15-48(16-4-1)65-61-24-10-9-22-57(61)58-38-34-53(42-62(58)66(65)49-17-5-2-6-18-49)51-20-13-21-55(41-51)67(56-37-39-60-59-23-11-12-25-63(59)68-64(60)43-56)54-35-32-46(33-36-54)45-26-28-47(29-27-45)52-31-30-44-14-7-8-19-50(44)40-52/h1-43H
InChIKeyXATQDSCZHRRFOH-UHFFFAOYSA-N
MW882.14 g/mol
LogP19.32
Rot. Bonds8

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

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine (PubChem CID 169065390) has the molecular formula C66H43NS and a molecular weight of 882.14 g/mol. Its IUPAC name is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
PubChem CID169065390
Molecular FormulaC66H43NS
Molecular Weight882.14 g/mol
Exact Mass881.31
IUPAC NameN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc6c(c5)sc5ccccc56)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C66H43NS/c1-3-15-48(16-4-1)65-61-24-10-9-22-57(61)58-38-34-53(42-62(58)66(65)49-17-5-2-6-18-49)51-20-13-21-55(41-51)67(56-37-39-60-59-23-11-12-25-63(59)68-64(60)43-56)54-35-32-46(33-36-54)45-26-28-47(29-27-45)52-31-30-44-14-7-8-19-50(44)40-52/h1-43H
InChIKeyXATQDSCZHRRFOH-UHFFFAOYSA-N
XLogP19.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.14
LogP ≤ 519.32
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-phenyl-N-[4-(5,6,7,8-tetraphenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 161434053
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 169063836
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(3-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169062788
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine (CID 169065390) is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc6c(c5)sc5ccccc56)c4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine?
The InChIKey is XATQDSCZHRRFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43NS/c1-3-15-48(16-4-1)65-61-24-10-9-22-57(61)58-38-34-53(42-62(58)66(65)49-17-5-2-6-18-49)51-20-13-21-55(41-51)67(56-37-39-60-59-23-11-12-25-63(59)68-64(60)43-56)54-35-32-46(33-36-54)45-26-28-47(29-27-45)52-31-30-44-14-7-8-19-50(44)40-52/h1-43H.
What are the key properties of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine?
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine has a molecular weight of 882.14 g/mol, XLogP of 19.32, 8 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-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 169065390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).