N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine

C51H32FN3OS — CID 165150275

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
SMILESFCc1c2ccccc2cc2c(-c3ccc4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4c3)cccc12
InChIInChI=1S/C51H32FN3OS/c52-31-45-42-9-2-1-8-35(42)30-44-41(10-7-11-43(44)45)36-17-16-32-18-27-40(29-37(32)28-36)55(38-23-19-33(20-24-38)50-53-46-12-3-5-14-48(46)56-50)39-25-21-34(22-26-39)51-54-47-13-4-6-15-49(47)57-51/h1-30H,31H2
InChIKeyCVKLVHGPXQAELP-UHFFFAOYSA-N
MW753.90 g/mol
LogP14.84
Rot. Bonds7

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine (PubChem CID 165150275) has the molecular formula C51H32FN3OS and a molecular weight of 753.90 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
PubChem CID165150275
Molecular FormulaC51H32FN3OS
Molecular Weight753.90 g/mol
Exact Mass753.23
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
SMILESFCc1c2ccccc2cc2c(-c3ccc4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4c3)cccc12
InChIInChI=1S/C51H32FN3OS/c52-31-45-42-9-2-1-8-35(42)30-44-41(10-7-11-43(44)45)36-17-16-32-18-27-40(29-37(32)28-36)55(38-23-19-33(20-24-38)50-53-46-12-3-5-14-48(46)56-50)39-25-21-34(22-26-39)51-54-47-13-4-6-15-49(47)57-51/h1-30H,31H2
InChIKeyCVKLVHGPXQAELP-UHFFFAOYSA-N
XLogP14.84
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
6-(Trifluoromethyl)-2-[4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1,3-benzoxazole
CID 58028270
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 132080931
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
CID 134549901
11-[4-[2-[2,4,6-Tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 135252636
4-[4-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366211
4-[5-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366212
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645285
2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine (CID 165150275) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine is FCc1c2ccccc2cc2c(-c3ccc4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4c3)cccc12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine?
The InChIKey is CVKLVHGPXQAELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32FN3OS/c52-31-45-42-9-2-1-8-35(42)30-44-41(10-7-11-43(44)45)36-17-16-32-18-27-40(29-37(32)28-36)55(38-23-19-33(20-24-38)50-53-46-12-3-5-14-48(46)56-50)39-25-21-34(22-26-39)51-54-47-13-4-6-15-49(47)57-51/h1-30H,31H2.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine has a molecular weight of 753.90 g/mol, XLogP of 14.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine is sourced from PubChem (CID 165150275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).