2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole

C82H48N6OS — CID 134176119

IUPAC2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c(-c8cc9ccc(-c%10ccc(-c%11ccc%12ccccc%12c%11)cc%10)nc9c9nc(-c%10cccc(-c%11nc%12ccccc%12s%11)c%10)ccc89)cccc67)cc5)nc4c3n2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C82H48N6OS/c1-2-12-56-45-57(36-27-49(56)11-1)50-25-30-52(31-26-50)70-43-39-60-48-68(67-40-44-72(86-80(67)79(60)84-70)59-14-8-16-62(47-59)82-88-74-22-4-6-24-76(74)90-82)66-20-10-18-64-63(17-9-19-65(64)66)51-28-32-53(33-29-51)69-41-37-54-34-35-55-38-42-71(85-78(55)77(54)83-69)58-13-7-15-61(46-58)81-87-73-21-3-5-23-75(73)89-81/h1-48H
InChIKeyAFTZITCRWHDISP-UHFFFAOYSA-N
MW1165.39 g/mol
LogP21.94
Rot. Bonds9

About 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole

2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 134176119) has the molecular formula C82H48N6OS and a molecular weight of 1165.39 g/mol. Its IUPAC name is 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID134176119
Molecular FormulaC82H48N6OS
Molecular Weight1165.39 g/mol
Exact Mass1164.36
IUPAC Name2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c(-c8cc9ccc(-c%10ccc(-c%11ccc%12ccccc%12c%11)cc%10)nc9c9nc(-c%10cccc(-c%11nc%12ccccc%12s%11)c%10)ccc89)cccc67)cc5)nc4c3n2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C82H48N6OS/c1-2-12-56-45-57(36-27-49(56)11-1)50-25-30-52(31-26-50)70-43-39-60-48-68(67-40-44-72(86-80(67)79(60)84-70)59-14-8-16-62(47-59)82-88-74-22-4-6-24-76(74)90-82)66-20-10-18-64-63(17-9-19-65(64)66)51-28-32-53(33-29-51)69-41-37-54-34-35-55-38-42-71(85-78(55)77(54)83-69)58-13-7-15-61(46-58)81-87-73-21-3-5-23-75(73)89-81/h1-48H
InChIKeyAFTZITCRWHDISP-UHFFFAOYSA-N
XLogP21.94
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.39
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole (CID 134176119) is 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole is c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c(-c8cc9ccc(-c%10ccc(-c%11ccc%12ccccc%12c%11)cc%10)nc9c9nc(-c%10cccc(-c%11nc%12ccccc%12s%11)c%10)ccc89)cccc67)cc5)nc4c3n2)cc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is AFTZITCRWHDISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H48N6OS/c1-2-12-56-45-57(36-27-49(56)11-1)50-25-30-52(31-26-50)70-43-39-60-48-68(67-40-44-72(86-80(67)79(60)84-70)59-14-8-16-62(47-59)82-88-74-22-4-6-24-76(74)90-82)66-20-10-18-64-63(17-9-19-65(64)66)51-28-32-53(33-29-51)69-41-37-54-34-35-55-38-42-71(85-78(55)77(54)83-69)58-13-7-15-61(46-58)81-87-73-21-3-5-23-75(73)89-81/h1-48H.
What are the key properties of 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 1165.39 g/mol, XLogP of 21.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[4-[5-[2-[3-(1,3-benzothiazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthrolin-5-yl]naphthalen-1-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 134176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).