2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

C52H32N4S2 — CID 171411875

IUPAC2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6sc7ccc8sc(-c9ccc(-c%10ccccc%10)cc9)nc8c7c56)c4)n3)cc2)cc1
InChIInChI=1S/C52H32N4S2/c1-4-12-33(13-5-1)35-22-26-38(27-23-35)50-54-49(37-16-8-3-9-17-37)55-51(56-50)41-19-10-18-40(32-41)42-20-11-21-43-46(42)47-44(57-43)30-31-45-48(47)53-52(58-45)39-28-24-36(25-29-39)34-14-6-2-7-15-34/h1-32H
InChIKeyULTZQCFIOXXBDF-UHFFFAOYSA-N
MW776.99 g/mol
LogP14.52
Rot. Bonds7

About 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole

2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 171411875) has the molecular formula C52H32N4S2 and a molecular weight of 776.99 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID171411875
Molecular FormulaC52H32N4S2
Molecular Weight776.99 g/mol
Exact Mass776.21
IUPAC Name2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6sc7ccc8sc(-c9ccc(-c%10ccccc%10)cc9)nc8c7c56)c4)n3)cc2)cc1
InChIInChI=1S/C52H32N4S2/c1-4-12-33(13-5-1)35-22-26-38(27-23-35)50-54-49(37-16-8-3-9-17-37)55-51(56-50)41-19-10-18-40(32-41)42-20-11-21-43-46(42)47-44(57-43)30-31-45-48(47)53-52(58-45)39-28-24-36(25-29-39)34-14-6-2-7-15-34/h1-32H
InChIKeyULTZQCFIOXXBDF-UHFFFAOYSA-N
XLogP14.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129045
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148966592
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942605
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 171411875) is 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6sc7ccc8sc(-c9ccc(-c%10ccccc%10)cc9)nc8c7c56)c4)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is ULTZQCFIOXXBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S2/c1-4-12-33(13-5-1)35-22-26-38(27-23-35)50-54-49(37-16-8-3-9-17-37)55-51(56-50)41-19-10-18-40(32-41)42-20-11-21-43-46(42)47-44(57-43)30-31-45-48(47)53-52(58-45)39-28-24-36(25-29-39)34-14-6-2-7-15-34/h1-32H.
What are the key properties of 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole?
2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 776.99 g/mol, XLogP of 14.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 171411875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).