13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene

C65H36N4S2 — CID 146213068

About 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene

13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene (PubChem CID 146213068) has the molecular formula C65H36N4S2 and a molecular weight of 937.17 g/mol. Its IUPAC name is 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene.

Molecular Properties

• Compound Name: 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
• PubChem CID: 146213068
• Molecular Formula: C65H36N4S2
• Molecular Weight: 937.17 g/mol
• Exact Mass: 936.24
• IUPAC Name: 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
• SMILES: c1cncc(-n2c3cc4c(cc3c3c5cccc6c7cccc8cccc(c(cc32)c65)c87)sc2ccccc2n4-c2ccc3ccc4c(N5c6ccccc6Sc6ccccc65)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C65H36N4S2/c1-4-21-57-51(18-1)68(52-19-2-5-22-58(52)70-57)49-30-26-38-25-29-45-50(31-27-39-24-28-44(49)62(38)63(39)45)69-53-20-3-6-23-59(53)71-60-34-48-54(35-55(60)69)67(40-13-10-32-66-36-40)56-33-47-43-15-8-12-37-11-7-14-41(61(37)43)42-16-9-17-46(64(42)47)65(48)56/h1-36H
• InChIKey: GSXFHPNWGHLINA-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 25.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.17
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?

The IUPAC name of 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene (CID 146213068) is 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene.

What is the SMILES notation for 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?

The canonical SMILES for 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene is c1cncc(-n2c3cc4c(cc3c3c5cccc6c7cccc8cccc(c(cc32)c65)c87)sc2ccccc2n4-c2ccc3ccc4c(N5c6ccccc6Sc6ccccc65)ccc5ccc2c3c54)c1.

What is the InChIKey of 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?

The InChIKey is GSXFHPNWGHLINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H36N4S2/c1-4-21-57-51(18-1)68(52-19-2-5-22-58(52)70-57)49-30-26-38-25-29-45-50(31-27-39-24-28-44(49)62(38)63(39)45)69-53-20-3-6-23-59(53)71-60-34-48-54(35-55(60)69)67(40-13-10-32-66-36-40)56-33-47-43-15-8-12-37-11-7-14-41(61(37)43)42-16-9-17-46(64(42)47)65(48)56/h1-36H.

What are the key properties of 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?

13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene has a molecular weight of 937.17 g/mol, XLogP of 18.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene is sourced from PubChem (CID 146213068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).