9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C51H31N5S — CID 163428513

IUPAC9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc6c7ccc(-n8c9ccccc9c9ccccc98)cc7sc6c5n(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-14-32(15-5-1)49-52-50(33-16-6-2-7-17-33)54-51(53-49)34-24-26-39-41-28-29-42-40-27-25-36(55-43-22-12-10-20-37(43)38-21-11-13-23-44(38)55)31-46(40)57-48(42)47(41)56(45(39)30-34)35-18-8-3-9-19-35/h1-31H
InChIKeyAONRDODDEUCYPW-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.43
Rot. Bonds5

About 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163428513) has the molecular formula C51H31N5S and a molecular weight of 745.91 g/mol. Its IUPAC name is 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID163428513
Molecular FormulaC51H31N5S
Molecular Weight745.91 g/mol
Exact Mass745.23
IUPAC Name9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc6c7ccc(-n8c9ccccc9c9ccccc98)cc7sc6c5n(-c5ccccc5)c4c3)n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-14-32(15-5-1)49-52-50(33-16-6-2-7-17-33)54-51(53-49)34-24-26-39-41-28-29-42-40-27-25-36(55-43-22-12-10-20-37(43)38-21-11-13-23-44(38)55)31-46(40)57-48(42)47(41)56(45(39)30-34)35-18-8-3-9-19-35/h1-31H
InChIKeyAONRDODDEUCYPW-UHFFFAOYSA-N
XLogP13.43
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
CID 155006720
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701847
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
12-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(3-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701832
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701882
12-(4-phenylphenyl)-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701777
9-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenylcarbazole
CID 154624436
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-(4-phenylphenyl)carbazole
CID 154601872
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 166953184
9-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 174170365
4-[4-[4-[8-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)carbazol-9-yl]dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole
CID 138622688

Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 163428513) is 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc6c7ccc(-n8c9ccccc9c9ccccc98)cc7sc6c5n(-c5ccccc5)c4c3)n2)cc1.
What is the InChIKey of 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is AONRDODDEUCYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S/c1-4-14-32(15-5-1)49-52-50(33-16-6-2-7-17-33)54-51(53-49)34-24-26-39-41-28-29-42-40-27-25-36(55-43-22-12-10-20-37(43)38-21-11-13-23-44(38)55)31-46(40)57-48(42)47(41)56(45(39)30-34)35-18-8-3-9-19-35/h1-31H.
What are the key properties of 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 745.91 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163428513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).