2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole

C52H32N6S — CID 162481752

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5s4)ccc3-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C52H32N6S/c1-4-16-33(17-5-1)49-54-50(34-18-6-2-7-19-34)56-51(55-49)40-32-35(52-53-41-24-12-15-27-46(41)59-52)28-30-44(40)58-42-25-13-10-22-37(42)38-29-31-45-47(48(38)58)39-23-11-14-26-43(39)57(45)36-20-8-3-9-21-36/h1-32H
InChIKeyDFWVDNMONWVCSU-UHFFFAOYSA-N
MW772.94 g/mol
LogP13.34
Rot. Bonds6

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole (PubChem CID 162481752) has the molecular formula C52H32N6S and a molecular weight of 772.94 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole
PubChem CID162481752
Molecular FormulaC52H32N6S
Molecular Weight772.94 g/mol
Exact Mass772.24
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5s4)ccc3-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C52H32N6S/c1-4-16-33(17-5-1)49-54-50(34-18-6-2-7-19-34)56-51(55-49)40-32-35(52-53-41-24-12-15-27-46(41)59-52)28-30-44(40)58-42-25-13-10-22-37(42)38-29-31-45-47(48(38)58)39-23-11-14-26-43(39)57(45)36-20-8-3-9-21-36/h1-32H
InChIKeyDFWVDNMONWVCSU-UHFFFAOYSA-N
XLogP13.34
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 149424415
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-methylphenyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 170267809
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 162500605
4-(5-phenylindolo[3,2-c]carbazol-12-yl)-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 139303580
12-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole
CID 146280424
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-c]carbazole
CID 146280664
2-[3-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 168832578
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316
2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 147953045
5-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155463086
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 134169019

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole (CID 162481752) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5s4)ccc3-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole?
The InChIKey is DFWVDNMONWVCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6S/c1-4-16-33(17-5-1)49-54-50(34-18-6-2-7-19-34)56-51(55-49)40-32-35(52-53-41-24-12-15-27-46(41)59-52)28-30-44(40)58-42-25-13-10-22-37(42)38-29-31-45-47(48(38)58)39-23-11-14-26-43(39)57(45)36-20-8-3-9-21-36/h1-32H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole has a molecular weight of 772.94 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 162481752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).