11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C₅₈H₅₇N₃S — CID 177078585

About 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 177078585) has the molecular formula C₅₈H₅₇N₃S and a molecular weight of 828.18 g/mol. Its IUPAC name is 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 177078585
• Molecular Formula: C₅₈H₅₇N₃S
• Molecular Weight: 828.18 g/mol
• Exact Mass: 827.43
• IUPAC Name: 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccc(C(C)C)cc14)C3c1ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)cc1N2c1ccc(C(C)C)cc1
• InChI: InChI=1S/C58H57N3S/c1-35(2)40-18-23-45(24-19-40)59(47-17-13-14-42(32-47)37(5)6)48-27-28-49-51(34-48)60(46-25-20-41(21-26-46)36(3)4)52-30-39(9)31-53-56(52)55(49)58-57(61(53)44-15-11-10-12-16-44)50-33-43(38(7)8)22-29-54(50)62-58/h10-38,55H,1-9H3
• InChIKey: IGQMHIPMZBQTEM-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.18
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 177078585) is 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is Cc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccc(C(C)C)cc14)C3c1ccc(N(c3ccc(C(C)C)cc3)c3cccc(C(C)C)c3)cc1N2c1ccc(C(C)C)cc1.

What is the InChIKey of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is IGQMHIPMZBQTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N3S/c1-35(2)40-18-23-45(24-19-40)59(47-17-13-14-42(32-47)37(5)6)48-27-28-49-51(34-48)60(46-25-20-41(21-26-46)36(3)4)52-30-39(9)31-53-56(52)55(49)58-57(61(53)44-15-11-10-12-16-44)50-33-43(38(7)8)22-29-54(50)62-58/h10-38,55H,1-9H3.

What are the key properties of 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 828.18 g/mol, XLogP of 17.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 177078585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177078585 — identifiers, structure, computed properties (public domain)

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