13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine

C60H52N4 — CID 167420403

About 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine

13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine (PubChem CID 167420403) has the molecular formula C60H52N4 and a molecular weight of 829.10 g/mol. Its IUPAC name is 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine
• PubChem CID: 167420403
• Molecular Formula: C60H52N4
• Molecular Weight: 829.10 g/mol
• Exact Mass: 828.42
• IUPAC Name: 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine
• SMILES: CC(C)c1ccc(N(C2=c3c4ccccc4n4c3c(c3cc5c(cc34)c3ccc(N(C4=CCC(C(C)C)C=C4)C4C=CC=CC4)c4c6ccccc6n5c34)CC2)c2ccccc2)cc1
• InChI: InChI=1S/C60H52N4/c1-37(2)39-23-27-43(28-24-39)61(41-15-7-5-8-16-41)53-33-31-45-49-35-56-50(36-55(49)63-51-21-13-11-19-47(51)57(53)59(45)63)46-32-34-54(58-48-20-12-14-22-52(48)64(56)60(46)58)62(42-17-9-6-10-18-42)44-29-25-40(26-30-44)38(3)4/h5-17,19-25,27-30,32,34-38,40,42H,18,26,31,33H2,1-4H3
• InChIKey: HPQRTQSGHXGOBD-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.10
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The IUPAC name of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine (CID 167420403) is 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine.

What is the SMILES notation for 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The canonical SMILES for 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine is CC(C)c1ccc(N(C2=c3c4ccccc4n4c3c(c3cc5c(cc34)c3ccc(N(C4=CCC(C(C)C)C=C4)C4C=CC=CC4)c4c6ccccc6n5c34)CC2)c2ccccc2)cc1.

What is the InChIKey of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

The InChIKey is HPQRTQSGHXGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N4/c1-37(2)39-23-27-43(28-24-39)61(41-15-7-5-8-16-41)53-33-31-45-49-35-56-50(36-55(49)63-51-21-13-11-19-47(51)57(53)59(45)63)46-32-34-54(58-48-20-12-14-22-52(48)64(56)60(46)58)62(42-17-9-6-10-18-42)44-29-25-40(26-30-44)38(3)4/h5-17,19-25,27-30,32,34-38,40,42H,18,26,31,33H2,1-4H3.

What are the key properties of 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine?

13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine has a molecular weight of 829.10 g/mol, XLogP of 14.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N-cyclohexa-2,4-dien-1-yl-28-N-phenyl-13-N-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-28-N-(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27-tetradecaene-13,28-diamine is sourced from PubChem (CID 167420403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).