9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole

C49H30N4S — CID 154968709

IUPAC9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc3sc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c3ccccc23)cc1
InChIInChI=1S/C49H30N4S/c1-4-14-31(15-5-1)34-25-27-42-40(28-34)37-21-12-13-23-41(37)53(42)43-30-45-46(38-22-11-10-20-36(38)43)39-26-24-35(29-44(39)54-45)49-51-47(32-16-6-2-7-17-32)50-48(52-49)33-18-8-3-9-19-33/h1-30H
InChIKeyADMCVYLCNIDLJA-UHFFFAOYSA-N
MW706.87 g/mol
LogP13.16
Rot. Bonds5

About 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole

9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole (PubChem CID 154968709) has the molecular formula C49H30N4S and a molecular weight of 706.87 g/mol. Its IUPAC name is 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole.

Molecular Properties

Compound Name9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole
PubChem CID154968709
Molecular FormulaC49H30N4S
Molecular Weight706.87 g/mol
Exact Mass706.22
IUPAC Name9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc3sc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c3ccccc23)cc1
InChIInChI=1S/C49H30N4S/c1-4-14-31(15-5-1)34-25-27-42-40(28-34)37-21-12-13-23-41(37)53(42)43-30-45-46(38-22-11-10-20-36(38)43)39-26-24-35(29-44(39)54-45)49-51-47(32-16-6-2-7-17-32)50-48(52-49)33-18-8-3-9-19-33/h1-30H
InChIKeyADMCVYLCNIDLJA-UHFFFAOYSA-N
XLogP13.16
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 ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-(4-dibenzothiophen-2-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 170534418
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232399
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
3-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768079
9-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenylcarbazole
CID 154624436
9-phenanthren-9-yl-6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087360
5-[10-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-yl]benzo[b]carbazole
CID 163983366
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 166953184
9-[3-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138747312
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]carbazole
CID 169011465
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705083

Frequently Asked Questions

What is the IUPAC name of 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole?
The IUPAC name of 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole (CID 154968709) is 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole.
What is the SMILES notation for 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole?
The canonical SMILES for 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc3sc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c3ccccc23)cc1.
What is the InChIKey of 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole?
The InChIKey is ADMCVYLCNIDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S/c1-4-14-31(15-5-1)34-25-27-42-40(28-34)37-21-12-13-23-41(37)53(42)43-30-45-46(38-22-11-10-20-36(38)43)39-26-24-35(29-44(39)54-45)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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole?
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole has a molecular weight of 706.87 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-5-yl]-3-phenylcarbazole is sourced from PubChem (CID 154968709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).