7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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

C78H66N4 — CID 163438925

About 7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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 163438925) has the molecular formula C78H66N4 and a molecular weight of 1059.41 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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: 163438925
• Molecular Formula: C78H66N4
• Molecular Weight: 1059.41 g/mol
• Exact Mass: 1058.53
• IUPAC Name: 7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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: CCc1cccc(N(c2ccccc2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2ccc(N(c3cccc(CC)c3)c3ccccc3-c3ccccc3)c3c4cccc(C(C)(C)C)c4n5c23)c1
• InChI: InChI=1S/C78H66N4/c1-9-49-25-21-31-53(45-49)79(65-39-19-17-33-55(65)51-27-13-11-14-28-51)67-43-41-57-61-47-70-62(48-69(61)81-73-59(71(67)75(57)81)35-23-37-63(73)77(3,4)5)58-42-44-68(72-60-36-24-38-64(78(6,7)8)74(60)82(70)76(58)72)80(54-32-22-26-50(10-2)46-54)66-40-20-18-34-56(66)52-29-15-12-16-30-52/h11-48H,9-10H2,1-8H3
• InChIKey: AWWHRAZLXPHBJZ-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.41
LogP ≤ 5	21.98
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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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 163438925) is 7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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 CCc1cccc(N(c2ccccc2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2ccc(N(c3cccc(CC)c3)c3ccccc3-c3ccccc3)c3c4cccc(C(C)(C)C)c4n5c23)c1.

What is the InChIKey of 7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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 AWWHRAZLXPHBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66N4/c1-9-49-25-21-31-53(45-49)79(65-39-19-17-33-55(65)51-27-13-11-14-28-51)67-43-41-57-61-47-70-62(48-69(61)81-73-59(71(67)75(57)81)35-23-37-63(73)77(3,4)5)58-42-44-68(72-60-36-24-38-64(78(6,7)8)74(60)82(70)76(58)72)80(54-32-22-26-50(10-2)46-54)66-40-20-18-34-56(66)52-29-15-12-16-30-52/h11-48H,9-10H2,1-8H3.

What are the key properties of 7,22-ditert-butyl-13-N,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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 1059.41 g/mol, XLogP of 21.98, 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,28-N-bis(3-ethylphenyl)-13-N,28-N-bis(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 163438925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).