N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine

C45H28N4S2 — CID 165150298

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine
SMILESc1ccc2cc3nc(N(c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc3cc2c1
InChIInChI=1S/C45H28N4S2/c1-2-8-34-28-40-35(27-33(34)7-1)21-26-43(46-40)49(37-24-19-32(20-25-37)45-48-39-10-4-6-12-42(39)51-45)36-22-17-30(18-23-36)29-13-15-31(16-14-29)44-47-38-9-3-5-11-41(38)50-44/h1-28H
InChIKeyNCOKLLIFWGWYMJ-UHFFFAOYSA-N
MW688.88 g/mol
LogP13.08
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine (PubChem CID 165150298) has the molecular formula C45H28N4S2 and a molecular weight of 688.88 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine
PubChem CID165150298
Molecular FormulaC45H28N4S2
Molecular Weight688.88 g/mol
Exact Mass688.18
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine
SMILESc1ccc2cc3nc(N(c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc3cc2c1
InChIInChI=1S/C45H28N4S2/c1-2-8-34-28-40-35(27-33(34)7-1)21-26-43(46-40)49(37-24-19-32(20-25-37)45-48-39-10-4-6-12-42(39)51-45)36-22-17-30(18-23-36)29-13-15-31(16-14-29)44-47-38-9-3-5-11-41(38)50-44/h1-28H
InChIKeyNCOKLLIFWGWYMJ-UHFFFAOYSA-N
XLogP13.08
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 513.08
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

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]-N-phenylanthracen-2-amine
CID 165150257
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
CID 164939140
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579
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]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
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
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine?
The IUPAC name of 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) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine is c1ccc2cc3nc(N(c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc3cc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine?
The InChIKey is NCOKLLIFWGWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S2/c1-2-8-34-28-40-35(27-33(34)7-1)21-26-43(46-40)49(37-24-19-32(20-25-37)45-48-39-10-4-6-12-42(39)51-45)36-22-17-30(18-23-36)29-13-15-31(16-14-29)44-47-38-9-3-5-11-41(38)50-44/h1-28H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine has a molecular weight of 688.88 g/mol, XLogP of 13.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]benzo[g]quinolin-2-amine is sourced from PubChem (CID 165150298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).