7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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

C82H74N4 — CID 167343418

About 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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(4-tert-butylphenyl)-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 167343418) has the molecular formula C82H74N4 and a molecular weight of 1115.52 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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(4-tert-butylphenyl)-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: 167343418
• Molecular Formula: C82H74N4
• Molecular Weight: 1115.52 g/mol
• Exact Mass: 1114.59
• IUPAC Name: 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(N(c2ccccc2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)c3c4cccc(C(C)(C)C)c4n5c23)cc1
• InChI: InChI=1S/C82H74N4/c1-79(2,3)53-37-41-55(42-38-53)83(67-35-21-19-29-57(67)51-25-15-13-16-26-51)69-47-45-59-63-49-72-64(50-71(63)85-75-61(73(69)77(59)85)31-23-33-65(75)81(7,8)9)60-46-48-70(74-62-32-24-34-66(82(10,11)12)76(62)86(72)78(60)74)84(56-43-39-54(40-44-56)80(4,5)6)68-36-22-20-30-58(68)52-27-17-14-18-28-52/h13-50H,1-12H3
• InChIKey: KKEXCJYEWRAQHL-UHFFFAOYSA-N
• XLogP: 23.45
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.52
LogP ≤ 5	23.45
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(4-tert-butylphenyl)-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(4-tert-butylphenyl)-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 167343418) is 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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(4-tert-butylphenyl)-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(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(N(c2ccccc2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)c3c4cccc(C(C)(C)C)c4n5c23)cc1.

What is the InChIKey of 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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 KKEXCJYEWRAQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74N4/c1-79(2,3)53-37-41-55(42-38-53)83(67-35-21-19-29-57(67)51-25-15-13-16-26-51)69-47-45-59-63-49-72-64(50-71(63)85-75-61(73(69)77(59)85)31-23-33-65(75)81(7,8)9)60-46-48-70(74-62-32-24-34-66(82(10,11)12)76(62)86(72)78(60)74)84(56-43-39-54(40-44-56)80(4,5)6)68-36-22-20-30-58(68)52-27-17-14-18-28-52/h13-50H,1-12H3.

What are the key properties of 7,22-ditert-butyl-13-N,28-N-bis(4-tert-butylphenyl)-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(4-tert-butylphenyl)-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 1115.52 g/mol, XLogP of 23.45, 8 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(4-tert-butylphenyl)-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 167343418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).