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

C49H30N4S — CID 170183305

IUPAC9-[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
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2Sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4cccc-3c24)cc1
InChIInChI=1S/C49H30N4S/c1-4-14-31(15-5-1)34-26-28-42-40(30-34)35-20-10-11-24-41(35)53(42)43-25-13-23-38-36-21-12-22-37-39(27-29-44(45(36)37)54-46(38)43)49-51-47(32-16-6-2-7-17-32)50-48(52-49)33-18-8-3-9-19-33/h1-30H
InChIKeySULLBFOPKPIOGG-UHFFFAOYSA-N
MW706.87 g/mol
LogP12.92
Rot. Bonds5

About 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

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 (PubChem CID 170183305) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID170183305
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name9-[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
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2Sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4cccc-3c24)cc1
InChIInChI=1S/C49H30N4S/c1-4-14-31(15-5-1)34-26-28-42-40(30-34)35-20-10-11-24-41(35)53(42)43-25-13-23-38-36-21-12-22-37-39(27-29-44(45(36)37)54-46(38)43)49-51-47(32-16-6-2-7-17-32)50-48(52-49)33-18-8-3-9-19-33/h1-30H
InChIKeySULLBFOPKPIOGG-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 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 with MolForge

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Related Compounds

9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-4-yl]-3-phenylcarbazole
CID 121382468
2,4-diphenyl-6-[12-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-1,3,5-triazine
CID 170183330
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylcarbazole
CID 167032287
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
9-[2-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]phenyl]carbazole
CID 168801567
9-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]carbazole
CID 168801597
9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 170244460
5-[5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 134603616
9-[2-[9-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]phenyl]carbazole
CID 176607658
9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-6-yl]-3-phenylcarbazole
CID 145009211
9-[5-(4-fluoranthen-8-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]carbazole
CID 170109697
9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-3-phenylcarbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-3-phenylcarbazole;9-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-3-phenylcarbazole
CID 162150262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2Sc2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4cccc-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is SULLBFOPKPIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-4-14-31(15-5-1)34-26-28-42-40(30-34)35-20-10-11-24-41(35)53(42)43-25-13-23-38-36-21-12-22-37-39(27-29-44(45(36)37)54-46(38)43)49-51-47(32-16-6-2-7-17-32)50-48(52-49)33-18-8-3-9-19-33/h1-30H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170183305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).