12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C57H38N4S — CID 165068336

IUPAC12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(C3=NC(c4ccccc4)NC(c4cc(-c5ccccc5)c(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)c(-c5ccccc5)c4)=N3)cc2)cc1
InChIInChI=1S/C57H38N4S/c1-5-17-37(18-6-1)38-29-31-42(32-30-38)56-58-55(41-23-11-4-12-24-41)59-57(60-56)43-35-48(39-19-7-2-8-20-39)52(49(36-43)40-21-9-3-10-22-40)61-50-27-15-13-25-44(50)46-33-34-47-45-26-14-16-28-51(45)62-54(47)53(46)61/h1-36,55H,(H,58,59,60)
InChIKeyPXPDVBOIDGCSBH-UHFFFAOYSA-N
MW811.03 g/mol
LogP14.65
Rot. Bonds7

About 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 165068336) has the molecular formula C57H38N4S and a molecular weight of 811.03 g/mol. Its IUPAC name is 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID165068336
Molecular FormulaC57H38N4S
Molecular Weight811.03 g/mol
Exact Mass810.28
IUPAC Name12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2ccc(C3=NC(c4ccccc4)NC(c4cc(-c5ccccc5)c(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)c(-c5ccccc5)c4)=N3)cc2)cc1
InChIInChI=1S/C57H38N4S/c1-5-17-37(18-6-1)38-29-31-42(32-30-38)56-58-55(41-23-11-4-12-24-41)59-57(60-56)43-35-48(39-19-7-2-8-20-39)52(49(36-43)40-21-9-3-10-22-40)61-50-27-15-13-25-44(50)46-33-34-47-45-26-14-16-28-51(45)62-54(47)53(46)61/h1-36,55H,(H,58,59,60)
InChIKeyPXPDVBOIDGCSBH-UHFFFAOYSA-N
XLogP14.65
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 165071133
12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761
2,6-di(carbazol-9-yl)-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 153304562
2-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]carbazole
CID 166736754
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 163940278
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 145218274
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)carbazole
CID 139555389
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 166961463

Frequently Asked Questions

What is the IUPAC name of 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 165068336) is 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(C3=NC(c4ccccc4)NC(c4cc(-c5ccccc5)c(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)c(-c5ccccc5)c4)=N3)cc2)cc1.
What is the InChIKey of 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PXPDVBOIDGCSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4S/c1-5-17-37(18-6-1)38-29-31-42(32-30-38)56-58-55(41-23-11-4-12-24-41)59-57(60-56)43-35-48(39-19-7-2-8-20-39)52(49(36-43)40-21-9-3-10-22-40)61-50-27-15-13-25-44(50)46-33-34-47-45-26-14-16-28-51(45)62-54(47)53(46)61/h1-36,55H,(H,58,59,60).
What are the key properties of 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 811.03 g/mol, XLogP of 14.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 165068336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).