12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole

C55H33N5S — CID 170183637

IUPAC12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc3N4c3ccccc3)n2)cc1
InChIInChI=1S/C55H33N5S/c1-4-15-34(16-5-1)53-56-54(35-17-6-2-7-18-35)58-55(57-53)45-31-32-47-50-41(23-14-24-42(45)50)39-28-27-37(33-48(39)59(47)36-19-8-3-9-20-36)60-46-25-12-10-21-38(46)43-29-30-44-40-22-11-13-26-49(40)61-52(44)51(43)60/h1-33H
InChIKeyRTUKMGVWPYRLPO-UHFFFAOYSA-N
MW795.97 g/mol
LogP14.94
Rot. Bonds5

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

12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170183637) has the molecular formula C55H33N5S and a molecular weight of 795.97 g/mol. Its IUPAC name is 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID170183637
Molecular FormulaC55H33N5S
Molecular Weight795.97 g/mol
Exact Mass795.25
IUPAC Name12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc3N4c3ccccc3)n2)cc1
InChIInChI=1S/C55H33N5S/c1-4-15-34(16-5-1)53-56-54(35-17-6-2-7-18-35)58-55(57-53)45-31-32-47-50-41(23-14-24-42(45)50)39-28-27-37(33-48(39)59(47)36-19-8-3-9-20-36)60-46-25-12-10-21-38(46)43-29-30-44-40-22-11-13-26-49(40)61-52(44)51(43)60/h1-33H
InChIKeyRTUKMGVWPYRLPO-UHFFFAOYSA-N
XLogP14.94
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 153459604
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574802
12-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 163934459
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[3-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165560
9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]carbazole
CID 166915189
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
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166496051
CID 174072873
CID 174072873
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]carbazole
CID 174170327
9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163428513

Frequently Asked Questions

What is the IUPAC name of 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole (CID 170183637) is 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc3N4c3ccccc3)n2)cc1.
What is the InChIKey of 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is RTUKMGVWPYRLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5S/c1-4-15-34(16-5-1)53-56-54(35-17-6-2-7-18-35)58-55(57-53)45-31-32-47-50-41(23-14-24-42(45)50)39-28-27-37(33-48(39)59(47)36-19-8-3-9-20-36)60-46-25-12-10-21-38(46)43-29-30-44-40-22-11-13-26-49(40)61-52(44)51(43)60/h1-33H.
What are the key properties of 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 795.97 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170183637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).