13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene

C53H31N3S2 — CID 166896365

IUPAC13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene
SMILESC=Cc1cccc2c1-c1c(C)n(-c3nc4ccc5ccccc5c4nc3-c3cccc4c3sc3ccccc34)c3cc4sc5ccccc5c4c(c13)-c1ccccc1-2
InChIInChI=1S/C53H31N3S2/c1-3-30-15-12-21-35-33-17-6-7-19-36(33)48-47-38-20-9-11-25-43(38)57-44(47)28-41-49(48)45(46(30)35)29(2)56(41)53-51(55-50-32-16-5-4-14-31(32)26-27-40(50)54-53)39-23-13-22-37-34-18-8-10-24-42(34)58-52(37)39/h3-28H,1H2,2H3
InChIKeyRWUOFIUEHMEYCZ-UHFFFAOYSA-N
MW773.99 g/mol
LogP15.40
Rot. Bonds3

About 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene

13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene (PubChem CID 166896365) has the molecular formula C53H31N3S2 and a molecular weight of 773.99 g/mol. Its IUPAC name is 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene
PubChem CID166896365
Molecular FormulaC53H31N3S2
Molecular Weight773.99 g/mol
Exact Mass773.20
IUPAC Name13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene
SMILESC=Cc1cccc2c1-c1c(C)n(-c3nc4ccc5ccccc5c4nc3-c3cccc4c3sc3ccccc34)c3cc4sc5ccccc5c4c(c13)-c1ccccc1-2
InChIInChI=1S/C53H31N3S2/c1-3-30-15-12-21-35-33-17-6-7-19-36(33)48-47-38-20-9-11-25-43(38)57-44(47)28-41-49(48)45(46(30)35)29(2)56(41)53-51(55-50-32-16-5-4-14-31(32)26-27-40(50)54-53)39-23-13-22-37-34-18-8-10-24-42(34)58-52(37)39/h3-28H,1H2,2H3
InChIKeyRWUOFIUEHMEYCZ-UHFFFAOYSA-N
XLogP15.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.99
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene with MolForge

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Related Compounds

23-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158060480
30-(3-dibenzothiophen-4-ylbenzo[h]quinoxalin-2-yl)-6-phenyl-6,30-diazaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2,4,7,9,11,13,15,17,19,21,23,25(29),26-tetradecaene
CID 161153802
26-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene;26-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene;26-[3-(4-phenylphenyl)benzo[h]quinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 165097920
3-benzo[a]carbazol-11-yl-5-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[b]carbazole
CID 146375318
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)-3-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]pyrazine;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)-3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazine;13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-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-tetradecaene;13-(2-dibenzothiophen-4-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-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-tetradecaene
CID 163858012
10-benzo[b]carbazol-5-yl-5-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[b]carbazole
CID 146375388
3-dibenzothiophen-4-yl-2-methylbenzo[g]quinoxaline
CID 159945206
30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
CID 155009837
9-dibenzothiophen-4-yl-7-[3-(2,3-diphenylquinoxalin-5-yl)phenyl]benzo[c]carbazole
CID 154952634
3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline
CID 155473714
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-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine;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)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]pyrazine;13-[2-(9-phenylcarbazol-3-yl)benzo[f]quinoxalin-3-yl]-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-tetradecaene;13-[3-(9-phenylcarbazol-3-yl)benzo[h]quinoxalin-2-yl]-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-tetradecaene
CID 163543812
8-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-1,3,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene
CID 170381429

Frequently Asked Questions

What is the IUPAC name of 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene?
The IUPAC name of 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene (CID 166896365) is 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene.
What is the SMILES notation for 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene?
The canonical SMILES for 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene is C=Cc1cccc2c1-c1c(C)n(-c3nc4ccc5ccccc5c4nc3-c3cccc4c3sc3ccccc34)c3cc4sc5ccccc5c4c(c13)-c1ccccc1-2.
What is the InChIKey of 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene?
The InChIKey is RWUOFIUEHMEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S2/c1-3-30-15-12-21-35-33-17-6-7-19-36(33)48-47-38-20-9-11-25-43(38)57-44(47)28-41-49(48)45(46(30)35)29(2)56(41)53-51(55-50-32-16-5-4-14-31(32)26-27-40(50)54-53)39-23-13-22-37-34-18-8-10-24-42(34)58-52(37)39/h3-28H,1H2,2H3.
What are the key properties of 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene?
13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene has a molecular weight of 773.99 g/mol, XLogP of 15.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-17-ethenyl-14-methyl-9-thia-13-azaheptacyclo[13.12.1.02,10.03,8.012,28.016,21.022,27]octacosa-1(28),2(10),3,5,7,11,14,16,18,20,22,24,26-tridecaene is sourced from PubChem (CID 166896365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).