3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one

C78H48N6OS — CID 153113296

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one
SMILESO=c1sc2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C78H48N6OS/c85-78-64(77-80-75(52-28-12-4-13-29-52)79-76(81-77)53-30-14-5-15-31-53)47-57-48-71(82-65-35-19-16-32-58(65)61-44-54(38-41-68(61)82)49-22-6-1-7-23-49)72(83-66-36-20-17-33-59(66)62-45-55(39-42-69(62)83)50-24-8-2-9-25-50)73(74(57)86-78)84-67-37-21-18-34-60(67)63-46-56(40-43-70(63)84)51-26-10-3-11-27-51/h1-48H
InChIKeyVTJABNMILARGJN-UHFFFAOYSA-N
MW1117.35 g/mol
LogP19.74
Rot. Bonds9

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one (PubChem CID 153113296) has the molecular formula C78H48N6OS and a molecular weight of 1117.35 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one
PubChem CID153113296
Molecular FormulaC78H48N6OS
Molecular Weight1117.35 g/mol
Exact Mass1116.36
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one
SMILESO=c1sc2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C78H48N6OS/c85-78-64(77-80-75(52-28-12-4-13-29-52)79-76(81-77)53-30-14-5-15-31-53)47-57-48-71(82-65-35-19-16-32-58(65)61-44-54(38-41-68(61)82)49-22-6-1-7-23-49)72(83-66-36-20-17-33-59(66)62-45-55(39-42-69(62)83)50-24-8-2-9-25-50)73(74(57)86-78)84-67-37-21-18-34-60(67)63-46-56(40-43-70(63)84)51-26-10-3-11-27-51/h1-48H
InChIKeyVTJABNMILARGJN-UHFFFAOYSA-N
XLogP19.74
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.35
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one (CID 153113296) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one is O=c1sc2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one?
The InChIKey is VTJABNMILARGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N6OS/c85-78-64(77-80-75(52-28-12-4-13-29-52)79-76(81-77)53-30-14-5-15-31-53)47-57-48-71(82-65-35-19-16-32-58(65)61-44-54(38-41-68(61)82)49-22-6-1-7-23-49)72(83-66-36-20-17-33-59(66)62-45-55(39-42-69(62)83)50-24-8-2-9-25-50)73(74(57)86-78)84-67-37-21-18-34-60(67)63-46-56(40-43-70(63)84)51-26-10-3-11-27-51/h1-48H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one has a molecular weight of 1117.35 g/mol, XLogP of 19.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,7,8-tris(3-phenylcarbazol-9-yl)thiochromen-2-one is sourced from PubChem (CID 153113296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).