12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole

C44H28N4S — CID 170372264

IUPAC12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC2c3ccccc3N(c3nc(-c4ccccc4)c4c(n3)c3c5ccccc5ccc3n4-c3ccccc3)C2c2sc3ccccc3c21
InChIInChI=1S/C44H28N4S/c1-3-14-28(15-4-1)39-42-40(38-30-18-8-7-13-27(30)23-26-36(38)47(42)29-16-5-2-6-17-29)46-44(45-39)48-35-21-11-9-19-31(35)33-24-25-34-32-20-10-12-22-37(32)49-43(34)41(33)48/h1-26,33,41H
InChIKeyWAYBPOVDYLOPLG-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.61
Rot. Bonds3

About 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole

12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170372264) has the molecular formula C44H28N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID170372264
Molecular FormulaC44H28N4S
Molecular Weight644.80 g/mol
Exact Mass644.20
IUPAC Name12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC2c3ccccc3N(c3nc(-c4ccccc4)c4c(n3)c3c5ccccc5ccc3n4-c3ccccc3)C2c2sc3ccccc3c21
InChIInChI=1S/C44H28N4S/c1-3-14-28(15-4-1)39-42-40(38-30-18-8-7-13-27(30)23-26-36(38)47(42)29-16-5-2-6-17-29)46-44(45-39)48-35-21-11-9-19-31(35)33-24-25-34-32-20-10-12-22-37(32)49-43(34)41(33)48/h1-26,33,41H
InChIKeyWAYBPOVDYLOPLG-UHFFFAOYSA-N
XLogP11.61
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170372591
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 129149703
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
12-[4,8-diphenyl-6-(5-phenyl-7b,11a-dihydroindolo[3,2-c]carbazol-12-yl)pyrimido[5,4-d]pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 88950411
2,6-diphenyl-4-[8-(7-phenylbenzo[c]carbazol-11-yl)-6a,11a-dihydrobenzo[a]carbazol-11-yl]thieno[3,2-d]pyrimidine
CID 145381123
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473071
10-[6-(1,2-dihydrodibenzothiophen-2-yl)-9-phenyl-5,6-dihydrocarbazol-3-yl]-7-(4-phenylquinazolin-2-yl)-7a,11a-dihydrobenzo[c]carbazole
CID 66807529
12,15-diphenyl-18-[4-phenyl-6-(5-phenyl-6a,11a-dihydroindolo[3,2-b]carbazol-11-yl)-1,3,5-triazin-2-yl]-12,15,18-triazaheptacyclo[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 89303109
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[3-[3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-6a,11a-dihydroindolo[2,3-a]carbazol-11-yl]phenyl]phenyl]indolo[2,3-a]carbazole
CID 87486905

Frequently Asked Questions

What is the IUPAC name of 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 170372264) is 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole is C1=CC2c3ccccc3N(c3nc(-c4ccccc4)c4c(n3)c3c5ccccc5ccc3n4-c3ccccc3)C2c2sc3ccccc3c21.
What is the InChIKey of 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is WAYBPOVDYLOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S/c1-3-14-28(15-4-1)39-42-40(38-30-18-8-7-13-27(30)23-26-36(38)47(42)29-16-5-2-6-17-29)46-44(45-39)48-35-21-11-9-19-31(35)33-24-25-34-32-20-10-12-22-37(32)49-43(34)41(33)48/h1-26,33,41H.
What are the key properties of 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole?
12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 644.80 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(11,13-diphenyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-4b,11b-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170372264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).