4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole

C49H30N4S — CID 170183419

IUPAC4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc3S4)n2)cc1
InChIInChI=1S/C49H30N4S/c1-4-14-31(15-5-1)47-50-48(32-16-6-2-7-17-32)52-49(51-47)38-27-29-44-46-36(38)22-12-23-37(46)40-30-33(26-28-43(40)54-44)35-21-13-25-42-45(35)39-20-10-11-24-41(39)53(42)34-18-8-3-9-19-34/h1-30H
InChIKeyVITSQMCHYOQAEX-UHFFFAOYSA-N
MW706.87 g/mol
LogP12.92
Rot. Bonds5

About 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole

4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole (PubChem CID 170183419) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole
PubChem CID170183419
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc3S4)n2)cc1
InChIInChI=1S/C49H30N4S/c1-4-14-31(15-5-1)47-50-48(32-16-6-2-7-17-32)52-49(51-47)38-27-29-44-46-36(38)22-12-23-37(46)40-30-33(26-28-43(40)54-44)35-21-13-25-42-45(35)39-20-10-11-24-41(39)53(42)34-18-8-3-9-19-34/h1-30H
InChIKeyVITSQMCHYOQAEX-UHFFFAOYSA-N
XLogP12.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole with MolForge

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Related Compounds

4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146491338
4-(9-phenylcarbazol-4-yl)-9-[5-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 174270072
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-5-(9-phenylcarbazol-3-yl)carbazole
CID 134597683
4-(9-phenylcarbazol-4-yl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305706
4-(9-phenylcarbazol-4-yl)-9-[5-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 174270121
4-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
CID 137470533
3-[9-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 121401468
4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 147359936
9-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-3-phenylcarbazole
CID 170183305
7-phenyl-4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)benzo[c]carbazole
CID 170042326
2,7-di(carbazol-9-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 155232653
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole?
The IUPAC name of 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole (CID 170183419) is 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc3S4)n2)cc1.
What is the InChIKey of 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole?
The InChIKey is VITSQMCHYOQAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-4-14-31(15-5-1)47-50-48(32-16-6-2-7-17-32)52-49(51-47)38-27-29-44-46-36(38)22-12-23-37(46)40-30-33(26-28-43(40)54-44)35-21-13-25-42-45(35)39-20-10-11-24-41(39)53(42)34-18-8-3-9-19-34/h1-30H.
What are the key properties of 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole?
4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole has a molecular weight of 706.87 g/mol, XLogP of 12.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 170183419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).