13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C88H90N4Si2 — CID 168724337

About 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 168724337) has the molecular formula C88H90N4Si2 and a molecular weight of 1259.89 g/mol. Its IUPAC name is 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 168724337
• Molecular Formula: C88H90N4Si2
• Molecular Weight: 1259.89 g/mol
• Exact Mass: 1258.67
• IUPAC Name: 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: CC(C)(C)c1cccc(N(c2ccc(C(C)(C)C)cc2-c2ccc([Si](C)(C)C)cc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3cccc(C(C)(C)C)c3)c3ccc(C(C)(C)C)cc3-c3ccc([Si](C)(C)C)cc3)c3c4ccccc4n5c23)c1
• InChI: InChI=1S/C88H90N4Si2/c1-85(2,3)57-25-23-27-61(49-57)89(75-45-37-59(87(7,8)9)51-69(75)55-33-39-63(40-34-55)93(13,14)15)77-47-43-65-71-53-80-72(54-79(71)91-73-31-21-19-29-67(73)81(77)83(65)91)66-44-48-78(82-68-30-20-22-32-74(68)92(80)84(66)82)90(62-28-24-26-58(50-62)86(4,5)6)76-46-38-60(88(10,11)12)52-70(76)56-35-41-64(42-36-56)94(16,17)18/h19-54H,1-18H3
• InChIKey: ILRAOQKIBSUGJZ-UHFFFAOYSA-N
• XLogP: 24.54
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.89
LogP ≤ 5	24.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 168724337) is 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is CC(C)(C)c1cccc(N(c2ccc(C(C)(C)C)cc2-c2ccc([Si](C)(C)C)cc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3cccc(C(C)(C)C)c3)c3ccc(C(C)(C)C)cc3-c3ccc([Si](C)(C)C)cc3)c3c4ccccc4n5c23)c1.

What is the InChIKey of 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is ILRAOQKIBSUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H90N4Si2/c1-85(2,3)57-25-23-27-61(49-57)89(75-45-37-59(87(7,8)9)51-69(75)55-33-39-63(40-34-55)93(13,14)15)77-47-43-65-71-53-80-72(54-79(71)91-73-31-21-19-29-67(73)81(77)83(65)91)66-44-48-78(82-68-30-20-22-32-74(68)92(80)84(66)82)90(62-28-24-26-58(50-62)86(4,5)6)76-46-38-60(88(10,11)12)52-70(76)56-35-41-64(42-36-56)94(16,17)18/h19-54H,1-18H3.

What are the key properties of 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 1259.89 g/mol, XLogP of 24.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis(3-tert-butylphenyl)-13-N,28-N-bis[4-tert-butyl-2-(4-trimethylsilylphenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 168724337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).