N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine

C45H30N2S — CID 163628457

IUPACN-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc4nc(-c5ccccc5)sc34)c2)cc1
InChIInChI=1S/C45H30N2S/c1-3-11-31(12-4-1)35-16-9-17-39(30-35)47(43-20-10-19-42-44(43)48-45(46-42)34-14-5-2-6-15-34)38-26-23-32(24-27-38)36-25-28-41-37(29-36)22-21-33-13-7-8-18-40(33)41/h1-30H
InChIKeyHTZYDPXKAOQWBM-UHFFFAOYSA-N
MW630.82 g/mol
LogP13.07
Rot. Bonds6

About N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine

N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine (PubChem CID 163628457) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine
PubChem CID163628457
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC NameN-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc4nc(-c5ccccc5)sc34)c2)cc1
InChIInChI=1S/C45H30N2S/c1-3-11-31(12-4-1)35-16-9-17-39(30-35)47(43-20-10-19-42-44(43)48-45(46-42)34-14-5-2-6-15-34)38-26-23-32(24-27-38)36-25-28-41-37(29-36)22-21-33-13-7-8-18-40(33)41/h1-30H
InChIKeyHTZYDPXKAOQWBM-UHFFFAOYSA-N
XLogP13.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(N-naphthalen-1-ylanilino)phenyl]-N,N-bis(4-phenylphenyl)phenanthren-2-amine
CID 59754893
N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]phenanthren-2-yl]aniline;N,4-diphenyl-N-[4-[7-[4-(N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline;N-naphthalen-1-yl-7-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-N-phenylphenanthren-2-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[7-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline
CID 162152216
2-N,7-N-dinaphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N-phenylphenanthrene-2,7-diamine
CID 58807472
2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine
CID 59754883
2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 59754864
2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 59754912
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
N-[4-[4-(N-naphthalen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 166859975
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
N-(3-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 167272714
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-1-amine
CID 169064330

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine?
The IUPAC name of N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine (CID 163628457) is N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine?
The canonical SMILES for N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc4nc(-c5ccccc5)sc34)c2)cc1.
What is the InChIKey of N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine?
The InChIKey is HTZYDPXKAOQWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-3-11-31(12-4-1)35-16-9-17-39(30-35)47(43-20-10-19-42-44(43)48-45(46-42)34-14-5-2-6-15-34)38-26-23-32(24-27-38)36-25-28-41-37(29-36)22-21-33-13-7-8-18-40(33)41/h1-30H.
What are the key properties of N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine?
N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine has a molecular weight of 630.82 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzothiazol-7-amine is sourced from PubChem (CID 163628457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).