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

C51H31N5S — CID 171591706

IUPAC7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccc5c(sc6cccc(-n7c8ccccc8c8ccccc87)c65)c3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-15-32(16-5-1)49-52-50(33-17-6-2-7-18-33)54-51(53-49)34-27-30-43-40(31-34)38-28-29-39-46-44(56-41-23-12-10-21-36(41)37-22-11-13-24-42(37)56)25-14-26-45(46)57-48(39)47(38)55(43)35-19-8-3-9-20-35/h1-31H
InChIKeyPNCSGXYERUPBDN-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.43
Rot. Bonds5

About 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole

7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171591706) has the molecular formula C51H31N5S and a molecular weight of 745.91 g/mol. Its IUPAC name is 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID171591706
Molecular FormulaC51H31N5S
Molecular Weight745.91 g/mol
Exact Mass745.23
IUPAC Name7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccc5c(sc6cccc(-n7c8ccccc8c8ccccc87)c65)c3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-15-32(16-5-1)49-52-50(33-17-6-2-7-18-33)54-51(53-49)34-27-30-43-40(31-34)38-28-29-39-46-44(56-41-23-12-10-21-36(41)37-22-11-13-24-42(37)56)25-14-26-45(46)57-48(39)47(38)55(43)35-19-8-3-9-20-35/h1-31H
InChIKeyPNCSGXYERUPBDN-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

7-carbazol-9-yl-12-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171591812
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-10-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
CID 171591426
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole
CID 134597913
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
1-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-phenylcarbazole
CID 168807757
9-[6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-1-yl]carbazole
CID 169010600
10-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole;10-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 161495487
12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-11-phenylindolo[2,3-a]carbazole
CID 165165850
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
CID 129292000
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-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380
10-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole;10-[9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 160750252

Frequently Asked Questions

What is the IUPAC name of 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 171591706) is 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccc5c(sc6cccc(-n7c8ccccc8c8ccccc87)c65)c3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PNCSGXYERUPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S/c1-4-15-32(16-5-1)49-52-50(33-17-6-2-7-18-33)54-51(53-49)34-27-30-43-40(31-34)38-28-29-39-46-44(56-41-23-12-10-21-36(41)37-22-11-13-24-42(37)56)25-14-26-45(46)57-48(39)47(38)55(43)35-19-8-3-9-20-35/h1-31H.
What are the key properties of 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
7-carbazol-9-yl-3-(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 7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171591706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).