N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine

C51H34N2S2 — CID 171456233

IUPACN-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3cc5c(cc34)SC(c3ccccc3)N5)cc2)cc1
InChIInChI=1S/C51H34N2S2/c1-3-11-33(12-4-1)34-19-23-38(24-20-34)53(39-25-21-35(22-26-39)45-29-37-15-7-8-16-41(37)42-17-9-10-18-43(42)45)40-27-28-44-46-31-50-47(32-49(46)54-48(44)30-40)52-51(55-50)36-13-5-2-6-14-36/h1-32,51-52H
InChIKeyWTIKGESXRHNGCI-UHFFFAOYSA-N
MW738.98 g/mol
LogP15.38
Rot. Bonds6

About N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine

N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine (PubChem CID 171456233) has the molecular formula C51H34N2S2 and a molecular weight of 738.98 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine
PubChem CID171456233
Molecular FormulaC51H34N2S2
Molecular Weight738.98 g/mol
Exact Mass738.22
IUPAC NameN-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3cc5c(cc34)SC(c3ccccc3)N5)cc2)cc1
InChIInChI=1S/C51H34N2S2/c1-3-11-33(12-4-1)34-19-23-38(24-20-34)53(39-25-21-35(22-26-39)45-29-37-15-7-8-16-41(37)42-17-9-10-18-43(42)45)40-27-28-44-46-31-50-47(32-49(46)54-48(44)30-40)52-51(55-50)36-13-5-2-6-14-36/h1-32,51-52H
InChIKeyWTIKGESXRHNGCI-UHFFFAOYSA-N
XLogP15.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.98
LogP ≤ 515.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-naphthalen-2-yl-2-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine
CID 171455894
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 168738319
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
2-phenyl-N,N-bis(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-amine
CID 126614575
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098532

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine (CID 171456233) is N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3cc5c(cc34)SC(c3ccccc3)N5)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine?
The InChIKey is WTIKGESXRHNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S2/c1-3-11-33(12-4-1)34-19-23-38(24-20-34)53(39-25-21-35(22-26-39)45-29-37-15-7-8-16-41(37)42-17-9-10-18-43(42)45)40-27-28-44-46-31-50-47(32-49(46)54-48(44)30-40)52-51(55-50)36-13-5-2-6-14-36/h1-32,51-52H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine?
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine has a molecular weight of 738.98 g/mol, XLogP of 15.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-f][1,3]benzothiazol-7-amine is sourced from PubChem (CID 171456233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).