3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine

C79H70N4 — CID 166979943

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 166979943) has the molecular formula C79H70N4 and a molecular weight of 1075.46 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 166979943
• Molecular Formula: C79H70N4
• Molecular Weight: 1075.46 g/mol
• Exact Mass: 1074.56
• IUPAC Name: 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: C=C/C=C(\C=C/C)c1c2c3ccc(N(c4ccc(C(C)C)cc4)c4ccc(C(C)C)cc4)c4c5ccccc5n(c2c(-c2ccccc2)c2c5ccc(N(c6ccc(C(C)C)cc6)c6ccc(C(C)C)cc6)c6c7ccccc7n(c12)c56)c34
• InChI: InChI=1S/C79H70N4/c1-11-20-56(21-12-2)70-74-64-44-46-68(80(58-36-28-52(29-37-58)48(3)4)59-38-30-53(31-39-59)49(5)6)72-63-25-17-19-27-67(63)83(76(64)72)79(74)71(57-22-14-13-15-23-57)75-65-45-47-69(73-62-24-16-18-26-66(62)82(77(65)73)78(70)75)81(60-40-32-54(33-41-60)50(7)8)61-42-34-55(35-43-61)51(9)10/h11-51H,1H2,2-10H3/b21-12-,56-20+
• InChIKey: YHCLFUHRRIMDMW-KNWPFZCPSA-N
• XLogP: 23.23
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.46
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine (CID 166979943) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine is C=C/C=C(\C=C/C)c1c2c3ccc(N(c4ccc(C(C)C)cc4)c4ccc(C(C)C)cc4)c4c5ccccc5n(c2c(-c2ccccc2)c2c5ccc(N(c6ccc(C(C)C)cc6)c6ccc(C(C)C)cc6)c6c7ccccc7n(c12)c56)c34.

What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is YHCLFUHRRIMDMW-KNWPFZCPSA-N. The full InChI is InChI=1S/C79H70N4/c1-11-20-56(21-12-2)70-74-64-44-46-68(80(58-36-28-52(29-37-58)48(3)4)59-38-30-53(31-39-59)49(5)6)72-63-25-17-19-27-67(63)83(76(64)72)79(74)71(57-22-14-13-15-23-57)75-65-45-47-69(73-62-24-16-18-26-66(62)82(77(65)73)78(70)75)81(60-40-32-54(33-41-60)50(7)8)61-42-34-55(35-43-61)51(9)10/h11-51H,1H2,2-10H3/b21-12-,56-20+.

What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine?

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 1075.46 g/mol, XLogP of 23.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-18-phenyl-13-N,13-N,28-N,28-N-tetrakis(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),17,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 166979943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).