24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C92H50N6S4 — CID 158392806

About 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 158392806) has the molecular formula C92H50N6S4 and a molecular weight of 1367.72 g/mol. Its IUPAC name is 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 158392806
• Molecular Formula: C92H50N6S4
• Molecular Weight: 1367.72 g/mol
• Exact Mass: 1366.30
• IUPAC Name: 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: c1ccc2c(c1)cc(-c1nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc3sc4ccccc4c13)c1ccccc12.c1ccc2c(c1)ccc1cc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4sc5ccccc5c34)ccc12
• InChI: InChI=1S/2C46H25N3S2/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)42-40-34-16-6-10-20-38(34)51-45(40)48-46(47-42)49-36-18-8-5-15-33(36)39-31-13-3-4-14-32(31)44-41(43(39)49)35-17-7-9-19-37(35)50-44;1-2-14-27-26(13-1)25-35(29-16-4-3-15-28(27)29)42-40-33-20-8-12-24-38(33)51-45(40)48-46(47-42)49-36-22-10-7-19-32(36)39-30-17-5-6-18-31(30)44-41(43(39)49)34-21-9-11-23-37(34)50-44/h2*1-25H
• InChIKey: GXEGBOXKEOMVDD-UHFFFAOYSA-N
• XLogP: 26.87
• TPSA: 61.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1367.72
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 158392806) is 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is c1ccc2c(c1)cc(-c1nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc3sc4ccccc4c13)c1ccccc12.c1ccc2c(c1)ccc1cc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4sc5ccccc5c34)ccc12.

What is the InChIKey of 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is GXEGBOXKEOMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H25N3S2/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)42-40-34-16-6-10-20-38(34)51-45(40)48-46(47-42)49-36-18-8-5-15-33(36)39-31-13-3-4-14-32(31)44-41(43(39)49)35-17-7-9-19-37(35)50-44;1-2-14-27-26(13-1)25-35(29-16-4-3-15-28(27)29)42-40-33-20-8-12-24-38(33)51-45(40)48-46(47-42)49-36-22-10-7-19-32(36)39-30-17-5-6-18-31(30)44-41(43(39)49)34-21-9-11-23-37(34)50-44/h2*1-25H.

What are the key properties of 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 1367.72 g/mol, XLogP of 26.87, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 158392806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).