N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine

C62H41NS — CID 169062180

IUPACN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C62H41NS/c1-5-18-42(19-6-1)48-36-49(43-20-7-2-8-21-43)39-52(38-48)63(51-33-35-60-57(41-51)55-29-15-16-31-59(55)64-60)50-27-17-26-46(37-50)47-32-34-54-53-28-13-14-30-56(53)61(44-22-9-3-10-23-44)62(58(54)40-47)45-24-11-4-12-25-45/h1-41H
InChIKeyLJCPVXZAUFMCAJ-UHFFFAOYSA-N
MW832.08 g/mol
LogP18.17
Rot. Bonds8

About N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine (PubChem CID 169062180) has the molecular formula C62H41NS and a molecular weight of 832.08 g/mol. Its IUPAC name is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
PubChem CID169062180
Molecular FormulaC62H41NS
Molecular Weight832.08 g/mol
Exact Mass831.30
IUPAC NameN-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C62H41NS/c1-5-18-42(19-6-1)48-36-49(43-20-7-2-8-21-43)39-52(38-48)63(51-33-35-60-57(41-51)55-29-15-16-31-59(55)64-60)50-27-17-26-46(37-50)47-32-34-54-53-28-13-14-30-56(53)61(44-22-9-3-10-23-44)62(58(54)40-47)45-24-11-4-12-25-45/h1-41H
InChIKeyLJCPVXZAUFMCAJ-UHFFFAOYSA-N
XLogP18.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.08
LogP ≤ 518.17
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-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
N-phenyl-N-[4-(5,6,7,8-tetraphenylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
CID 161434053
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-3,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064457
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
CID 169063469
N-(3-phenylphenyl)-N-[10-(4-phenylphenyl)phenanthren-9-yl]dibenzothiophen-2-amine
CID 155304457
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine (CID 169062180) is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2cc(-c3ccccc3)cc(N(c3cccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)c4ccccc45)c3)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine?
The InChIKey is LJCPVXZAUFMCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NS/c1-5-18-42(19-6-1)48-36-49(43-20-7-2-8-21-43)39-52(38-48)63(51-33-35-60-57(41-51)55-29-15-16-31-59(55)64-60)50-27-17-26-46(37-50)47-32-34-54-53-28-13-14-30-56(53)61(44-22-9-3-10-23-44)62(58(54)40-47)45-24-11-4-12-25-45/h1-41H.
What are the key properties of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine?
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3,5-diphenylphenyl)dibenzothiophen-2-amine has a molecular weight of 832.08 g/mol, XLogP of 18.17, 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-(3,5-diphenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 169062180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).