N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine

C50H33NS — CID 167235897

IUPACN-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)sc2ccccc23)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccccc2)cc1
InChIInChI=1S/C50H33NS/c1-3-15-34(16-4-1)40-21-11-13-25-47(40)51(38-28-30-45-44-24-12-14-26-49(44)52-50(45)33-38)48-32-37(27-29-41(48)35-17-5-2-6-18-35)46-31-36-19-7-8-20-39(36)42-22-9-10-23-43(42)46/h1-33H
InChIKeySDWBQTYNCNLZHH-UHFFFAOYSA-N
MW679.89 g/mol
LogP14.83
Rot. Bonds6

About N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine

N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 167235897) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
PubChem CID167235897
Molecular FormulaC50H33NS
Molecular Weight679.89 g/mol
Exact Mass679.23
IUPAC NameN-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)sc2ccccc23)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccccc2)cc1
InChIInChI=1S/C50H33NS/c1-3-15-34(16-4-1)40-21-11-13-25-47(40)51(38-28-30-45-44-24-12-14-26-49(44)52-50(45)33-38)48-32-37(27-29-41(48)35-17-5-2-6-18-35)46-31-36-19-7-8-20-39(36)42-22-9-10-23-43(42)46/h1-33H
InChIKeySDWBQTYNCNLZHH-UHFFFAOYSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 514.83
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-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167235413
N-(4-carbazol-9-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234262
N-dibenzothiophen-2-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235674
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
CID 169063310
N-dibenzothiophen-3-yl-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235005
N-(2-phenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 138493702
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167235077
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N-dinaphthalen-1-yl-3,6-diphenylnaphthalene-2,7-diamine
CID 158092286
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235763
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465274
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-23-amine
CID 130465164

Frequently Asked Questions

What is the IUPAC name of N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine (CID 167235897) is N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2ccccc23)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2ccccc2)cc1.
What is the InChIKey of N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is SDWBQTYNCNLZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-3-15-34(16-4-1)40-21-11-13-25-47(40)51(38-28-30-45-44-24-12-14-26-49(44)52-50(45)33-38)48-32-37(27-29-41(48)35-17-5-2-6-18-35)46-31-36-19-7-8-20-39(36)42-22-9-10-23-43(42)46/h1-33H.
What are the key properties of N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 679.89 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 167235897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).