28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine

C58H48N4 — CID 167420441

About 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine

28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine (PubChem CID 167420441) has the molecular formula C58H48N4 and a molecular weight of 801.05 g/mol. Its IUPAC name is 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine.

Molecular Properties

• Compound Name: 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine
• PubChem CID: 167420441
• Molecular Formula: C58H48N4
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.39
• IUPAC Name: 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine
• SMILES: Cc1ccc(N(C2=CCC(C)C=C2)C2=CC=C3c4cc5c(cc4N4C6=CCCC=C6C2C34)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3c4ccccc4n5c23)cc1
• InChI: InChI=1S/C58H48N4/c1-35-13-21-39(22-14-35)59(40-23-15-36(2)16-24-40)51-31-29-43-47-33-54-48(34-53(47)61-49-11-7-5-9-45(49)55(51)57(43)61)44-30-32-52(56-46-10-6-8-12-50(46)62(54)58(44)56)60(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5,7,9-19,21-34,38,56,58H,6,8,20H2,1-4H3
• InChIKey: WWSFTCUANPDBQR-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 14.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

The IUPAC name of 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine (CID 167420441) is 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine.

What is the SMILES notation for 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

The canonical SMILES for 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine is Cc1ccc(N(C2=CCC(C)C=C2)C2=CC=C3c4cc5c(cc4N4C6=CCCC=C6C2C34)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)c3c4ccccc4n5c23)cc1.

What is the InChIKey of 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

The InChIKey is WWSFTCUANPDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N4/c1-35-13-21-39(22-14-35)59(40-23-15-36(2)16-24-40)51-31-29-43-47-33-54-48(34-53(47)61-49-11-7-5-9-45(49)55(51)57(43)61)44-30-32-52(56-46-10-6-8-12-50(46)62(54)58(44)56)60(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5,7,9-19,21-34,38,56,58H,6,8,20H2,1-4H3.

What are the key properties of 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine?

28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine has a molecular weight of 801.05 g/mol, XLogP of 14.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-N-(4-methylcyclohexa-1,5-dien-1-yl)-13-N,13-N,28-N-tris(4-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6,8,10,12,14,16(32),17,21,25,28-tridecaene-13,28-diamine is sourced from PubChem (CID 167420441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).