13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene

C56H30FN3S2 — CID 134410556

IUPAC13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
SMILESFc1ccc2c(ccc3nc(-c4ccccc4)c(-n4c5ccccc5c5c6cc(-c7cccc8c7sc7ccccc78)ccc6c6c(sc7ccc8ccccc8c76)c54)nc32)c1
InChIInChI=1S/C56H30FN3S2/c57-35-24-26-37-33(29-35)22-27-44-52(37)59-56(51(58-44)32-12-2-1-3-13-32)60-45-19-8-6-16-42(45)48-43-30-34(38-17-10-18-41-39-15-7-9-20-46(39)61-54(38)41)21-25-40(43)50-49-36-14-5-4-11-31(36)23-28-47(49)62-55(50)53(48)60/h1-30H
InChIKeyLTGUFQVGEPZADG-UHFFFAOYSA-N
MW828.01 g/mol
LogP16.40
Rot. Bonds3

About 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene

13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene (PubChem CID 134410556) has the molecular formula C56H30FN3S2 and a molecular weight of 828.01 g/mol. Its IUPAC name is 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
PubChem CID134410556
Molecular FormulaC56H30FN3S2
Molecular Weight828.01 g/mol
Exact Mass827.19
IUPAC Name13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
SMILESFc1ccc2c(ccc3nc(-c4ccccc4)c(-n4c5ccccc5c5c6cc(-c7cccc8c7sc7ccccc78)ccc6c6c(sc7ccc8ccccc8c76)c54)nc32)c1
InChIInChI=1S/C56H30FN3S2/c57-35-24-26-37-33(29-35)22-27-44-52(37)59-56(51(58-44)32-12-2-1-3-13-32)60-45-19-8-6-16-42(45)48-43-30-34(38-17-10-18-41-39-15-7-9-20-46(39)61-54(38)41)21-25-40(43)50-49-36-14-5-4-11-31(36)23-28-47(49)62-55(50)53(48)60/h1-30H
InChIKeyLTGUFQVGEPZADG-UHFFFAOYSA-N
XLogP16.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.01
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
The IUPAC name of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene (CID 134410556) is 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene is Fc1ccc2c(ccc3nc(-c4ccccc4)c(-n4c5ccccc5c5c6cc(-c7cccc8c7sc7ccccc78)ccc6c6c(sc7ccc8ccccc8c76)c54)nc32)c1.
What is the InChIKey of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
The InChIKey is LTGUFQVGEPZADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30FN3S2/c57-35-24-26-37-33(29-35)22-27-44-52(37)59-56(51(58-44)32-12-2-1-3-13-32)60-45-19-8-6-16-42(45)48-43-30-34(38-17-10-18-41-39-15-7-9-20-46(39)61-54(38)41)21-25-40(43)50-49-36-14-5-4-11-31(36)23-28-47(49)62-55(50)53(48)60/h1-30H.
What are the key properties of 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene?
13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene has a molecular weight of 828.01 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 134410556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).