9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole

C53H34N4OS — CID 121399642

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole
SMILESCC1(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1ccc1c2Sc2ccccc2O1
InChIInChI=1S/C53H34N4OS/c1-53(37-19-9-4-10-20-37)41-28-30-46-49(59-47-24-14-13-23-45(47)58-46)48(41)39-27-25-36(32-42(39)53)35-26-29-44-40(31-35)38-21-11-12-22-43(38)57(44)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34/h2-32H,1H3
InChIKeyDIKFSOSUKQNCJN-UHFFFAOYSA-N
MW774.95 g/mol
LogP13.56
Rot. Bonds5

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole (PubChem CID 121399642) has the molecular formula C53H34N4OS and a molecular weight of 774.95 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole
PubChem CID121399642
Molecular FormulaC53H34N4OS
Molecular Weight774.95 g/mol
Exact Mass774.25
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole
SMILESCC1(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1ccc1c2Sc2ccccc2O1
InChIInChI=1S/C53H34N4OS/c1-53(37-19-9-4-10-20-37)41-28-30-46-49(59-47-24-14-13-23-45(47)58-46)48(41)39-27-25-36(32-42(39)53)35-26-29-44-40(31-35)38-21-11-12-22-43(38)57(44)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34/h2-32H,1H3
InChIKeyDIKFSOSUKQNCJN-UHFFFAOYSA-N
XLogP13.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole (CID 121399642) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole is CC1(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1ccc1c2Sc2ccccc2O1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
The InChIKey is DIKFSOSUKQNCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4OS/c1-53(37-19-9-4-10-20-37)41-28-30-46-49(59-47-24-14-13-23-45(47)58-46)48(41)39-27-25-36(32-42(39)53)35-26-29-44-40(31-35)38-21-11-12-22-43(38)57(44)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34/h2-32H,1H3.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole has a molecular weight of 774.95 g/mol, XLogP of 13.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(8-methyl-8-phenylindeno[1,2-a]phenoxathiin-10-yl)carbazole is sourced from PubChem (CID 121399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).