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

C56H37N5S — CID 165077477

IUPAC2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4ccccc4-c4ccccc4)cnc3-c3ccc4sc5ccc6c7ccccc7n(-c7ccccc7)c6c5c4c3)=N2)cc1
InChIInChI=1S/C56H37N5S/c1-5-17-36(18-6-1)42-25-13-14-26-43(42)40-34-47(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-40)39-29-31-49-46(33-39)51-50(62-49)32-30-45-44-27-15-16-28-48(44)61(53(45)51)41-23-11-4-12-24-41/h1-35,54H,(H,58,59,60)
InChIKeyULRFKHJKDPCTLZ-UHFFFAOYSA-N
MW812.01 g/mol
LogP14.04
Rot. Bonds7

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

2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 165077477) has the molecular formula C56H37N5S and a molecular weight of 812.01 g/mol. Its IUPAC name is 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID165077477
Molecular FormulaC56H37N5S
Molecular Weight812.01 g/mol
Exact Mass811.28
IUPAC Name2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4ccccc4-c4ccccc4)cnc3-c3ccc4sc5ccc6c7ccccc7n(-c7ccccc7)c6c5c4c3)=N2)cc1
InChIInChI=1S/C56H37N5S/c1-5-17-36(18-6-1)42-25-13-14-26-43(42)40-34-47(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-40)39-29-31-49-46(33-39)51-50(62-49)32-30-45-44-27-15-16-28-48(44)61(53(45)51)41-23-11-4-12-24-41/h1-35,54H,(H,58,59,60)
InChIKeyULRFKHJKDPCTLZ-UHFFFAOYSA-N
XLogP14.04
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.01
LogP ≤ 514.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 166962153
1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 165010591
2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 153460402
2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
CID 137285252
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
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 165102369
12-(2,6-diphenyl-1,2-dihydropyridin-4-yl)-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-a]carbazole
CID 163492773
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
9-[4-(6-dibenzothiophen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-8-phenyldibenzothiophen-2-yl]carbazole
CID 162780279
3-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,9-diphenylcarbazole
CID 146648799

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 165077477) is 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is c1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4ccccc4-c4ccccc4)cnc3-c3ccc4sc5ccc6c7ccccc7n(-c7ccccc7)c6c5c4c3)=N2)cc1.
What is the InChIKey of 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is ULRFKHJKDPCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5S/c1-5-17-36(18-6-1)42-25-13-14-26-43(42)40-34-47(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-40)39-29-31-49-46(33-39)51-50(62-49)32-30-45-44-27-15-16-28-48(44)61(53(45)51)41-23-11-4-12-24-41/h1-35,54H,(H,58,59,60).
What are the key properties of 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 812.01 g/mol, XLogP of 14.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 165077477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).