23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene

C84H54N2S2 — CID 139459480

About 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene

23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene (PubChem CID 139459480) has the molecular formula C84H54N2S2 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene
• PubChem CID: 139459480
• Molecular Formula: C84H54N2S2
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1154.37
• IUPAC Name: 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene
• SMILES: CC1(C)c2ccccc2N(c2cc3c4ccccc4c(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccc5c7ccc8ccccc8c7ccc5c46)cc3c3ccccc23)c2cc3sc4ccc5c6ccc7ccccc7c6ccc5c4c3cc21
• InChI: InChI=1S/C84H54N2S2/c1-83(2)67-25-13-15-27-71(67)85(75-45-79-65(41-69(75)83)81-61-35-33-53-49-19-7-5-17-47(49)29-31-55(53)57(61)37-39-77(81)87-79)73-43-63-52-22-10-12-24-60(52)74(44-64(63)51-21-9-11-23-59(51)73)86-72-28-16-14-26-68(72)84(3,4)70-42-66-80(46-76(70)86)88-78-40-38-58-56-32-30-48-18-6-8-20-50(48)54(56)34-36-62(58)82(66)78/h5-46H,1-4H3
• InChIKey: HKKMNPGMNNQIOE-UHFFFAOYSA-N
• XLogP: 25.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene?

The IUPAC name of 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene (CID 139459480) is 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene?

The canonical SMILES for 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene is CC1(C)c2ccccc2N(c2cc3c4ccccc4c(N4c5ccccc5C(C)(C)c5cc6c(cc54)sc4ccc5c7ccc8ccccc8c7ccc5c46)cc3c3ccccc23)c2cc3sc4ccc5c6ccc7ccccc7c6ccc5c4c3cc21.

What is the InChIKey of 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene?

The InChIKey is HKKMNPGMNNQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N2S2/c1-83(2)67-25-13-15-27-71(67)85(75-45-79-65(41-69(75)83)81-61-35-33-53-49-19-7-5-17-47(49)29-31-55(53)57(61)37-39-77(81)87-79)73-43-63-52-22-10-12-24-60(52)74(44-64(63)51-21-9-11-23-59(51)73)86-72-28-16-14-26-68(72)84(3,4)70-42-66-80(46-76(70)86)88-78-40-38-58-56-32-30-48-18-6-8-20-50(48)54(56)34-36-62(58)82(66)78/h5-46H,1-4H3.

What are the key properties of 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene?

23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene has a molecular weight of 1155.50 g/mol, XLogP of 25.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[12-(30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaen-23-yl)chrysen-6-yl]-30,30-dimethyl-19-thia-23-azaoctacyclo[16.15.0.02,15.05,14.06,11.020,33.022,31.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,20,22(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 139459480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).