16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

C₅₃H₃₃N₃S — CID 156515160

About 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (PubChem CID 156515160) has the molecular formula C₅₃H₃₃N₃S and a molecular weight of 743.94 g/mol. Its IUPAC name is 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
• PubChem CID: 156515160
• Molecular Formula: C₅₃H₃₃N₃S
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.24
• IUPAC Name: 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc5c6ccc7ccccc7c6sc5c5nc6c7cc8ccccc8cc7ccc6n45)cc3)nc3cccc1c23
• InChI: InChI=1S/C53H33N3S/c1-53(2)42-15-8-7-14-37(42)40-28-45(54-44-17-9-16-43(53)48(40)44)31-18-20-32(21-19-31)47-29-41-38-24-22-30-10-5-6-13-36(30)50(38)57-51(41)52-55-49-39-27-34-12-4-3-11-33(34)26-35(39)23-25-46(49)56(47)52/h3-29H,1-2H3
• InChIKey: QFSITLNZHNWEGF-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

The IUPAC name of 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (CID 156515160) is 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene.

What is the SMILES notation for 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

The canonical SMILES for 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc5c6ccc7ccccc7c6sc5c5nc6c7cc8ccccc8cc7ccc6n45)cc3)nc3cccc1c23.

What is the InChIKey of 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

The InChIKey is QFSITLNZHNWEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-53(2)42-15-8-7-14-37(42)40-28-45(54-44-17-9-16-43(53)48(40)44)31-18-20-32(21-19-31)47-29-41-38-24-22-30-10-5-6-13-36(30)50(38)57-51(41)52-55-49-39-27-34-12-4-3-11-33(34)26-35(39)23-25-46(49)56(47)52/h3-29H,1-2H3.

What are the key properties of 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene has a molecular weight of 743.94 g/mol, XLogP of 14.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(8,8-dimethyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-15-yl)phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 156515160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156515160 — identifiers, structure, computed properties (public domain)

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