6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine

C49H30N4S2 — CID 164939140

IUPAC6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
SMILESc1ccc2nc3c(-c4ccc5cc(N(c6ccc(-c7nc8ccccc8s7)cc6)c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)cccc3cc2c1
InChIInChI=1S/C49H30N4S2/c1-2-11-42-36(8-1)29-37-9-7-10-41(47(37)50-42)35-17-16-34-30-40(27-22-33(34)28-35)53(38-23-18-31(19-24-38)48-51-43-12-3-5-14-45(43)54-48)39-25-20-32(21-26-39)49-52-44-13-4-6-15-46(44)55-49/h1-30H
InChIKeyUJGMWIAKVKGBQT-UHFFFAOYSA-N
MW738.94 g/mol
LogP14.23
Rot. Bonds6

About 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine

6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine (PubChem CID 164939140) has the molecular formula C49H30N4S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine.

Molecular Properties

Compound Name6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
PubChem CID164939140
Molecular FormulaC49H30N4S2
Molecular Weight738.94 g/mol
Exact Mass738.19
IUPAC Name6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
SMILESc1ccc2nc3c(-c4ccc5cc(N(c6ccc(-c7nc8ccccc8s7)cc6)c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)cccc3cc2c1
InChIInChI=1S/C49H30N4S2/c1-2-11-42-36(8-1)29-37-9-7-10-41(47(37)50-42)35-17-16-34-30-40(27-22-33(34)28-35)53(38-23-18-31(19-24-38)48-51-43-12-3-5-14-45(43)54-48)39-25-20-32(21-26-39)49-52-44-13-4-6-15-46(44)55-49/h1-30H
InChIKeyUJGMWIAKVKGBQT-UHFFFAOYSA-N
XLogP14.23
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
CID 162483398
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine
CID 165150298
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
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
CID 59707513

Frequently Asked Questions

What is the IUPAC name of 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine?
The IUPAC name of 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine (CID 164939140) is 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine.
What is the SMILES notation for 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine?
The canonical SMILES for 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine is c1ccc2nc3c(-c4ccc5cc(N(c6ccc(-c7nc8ccccc8s7)cc6)c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)cccc3cc2c1.
What is the InChIKey of 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine?
The InChIKey is UJGMWIAKVKGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S2/c1-2-11-42-36(8-1)29-37-9-7-10-41(47(37)50-42)35-17-16-34-30-40(27-22-33(34)28-35)53(38-23-18-31(19-24-38)48-51-43-12-3-5-14-45(43)54-48)39-25-20-32(21-26-39)49-52-44-13-4-6-15-46(44)55-49/h1-30H.
What are the key properties of 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine?
6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine has a molecular weight of 738.94 g/mol, XLogP of 14.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 164939140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).