7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C86H66N4 — CID 167105216

About 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 167105216) has the molecular formula C86H66N4 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 167105216
• Molecular Formula: C86H66N4
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1154.53
• IUPAC Name: 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: CC(C)(C)c1cccc2c3c(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c2c3cccc(C(C)(C)C)c3n6c12
• InChI: InChI=1S/C86H66N4/c1-85(2,3)69-43-27-41-65-79-75(87(71-45-23-19-37-59(71)55-29-11-7-12-30-55)72-46-24-20-38-60(72)56-31-13-8-14-32-56)51-49-63-67-54-78-68(53-77(67)89(81(65)69)83(63)79)64-50-52-76(80-66-42-28-44-70(86(4,5)6)82(66)90(78)84(64)80)88(73-47-25-21-39-61(73)57-33-15-9-16-34-57)74-48-26-22-40-62(74)58-35-17-10-18-36-58/h7-54H,1-6H3
• InChIKey: BLSCIAYXFPCDHS-UHFFFAOYSA-N
• XLogP: 24.19
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 167105216) is 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is CC(C)(C)c1cccc2c3c(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c2c3cccc(C(C)(C)C)c3n6c12.

What is the InChIKey of 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is BLSCIAYXFPCDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H66N4/c1-85(2,3)69-43-27-41-65-79-75(87(71-45-23-19-37-59(71)55-29-11-7-12-30-55)72-46-24-20-38-60(72)56-31-13-8-14-32-56)51-49-63-67-54-78-68(53-77(67)89(81(65)69)83(63)79)64-50-52-76(80-66-42-28-44-70(86(4,5)6)82(66)90(78)84(64)80)88(73-47-25-21-39-61(73)57-33-15-9-16-34-57)74-48-26-22-40-62(74)58-35-17-10-18-36-58/h7-54H,1-6H3.

What are the key properties of 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 1155.50 g/mol, XLogP of 24.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-ditert-butyl-13-N,13-N,28-N,28-N-tetrakis(2-phenylphenyl)-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 167105216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).