13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C82H74N4 — CID 168724251

About 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 168724251) has the molecular formula C82H74N4 and a molecular weight of 1115.52 g/mol. Its IUPAC name is 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 168724251
• Molecular Formula: C82H74N4
• Molecular Weight: 1115.52 g/mol
• Exact Mass: 1114.59
• IUPAC Name: 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: Cc1ccc(N(c2ccc(C(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C)cc3)c3ccc(C(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3c4ccccc4n5c23)cc1
• InChI: InChI=1S/C82H74N4/c1-49(2)55-29-41-71(65(45-55)53-25-31-57(32-26-53)81(7,8)9)83(59-35-21-51(5)22-36-59)73-43-39-61-67-47-76-68(48-75(67)85-69-19-15-13-17-63(69)77(73)79(61)85)62-40-44-74(78-64-18-14-16-20-70(64)86(76)80(62)78)84(60-37-23-52(6)24-38-60)72-42-30-56(50(3)4)46-66(72)54-27-33-58(34-28-54)82(10,11)12/h13-50H,1-12H3
• InChIKey: ZLFZNQQXUVHZNE-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.52
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 168724251) is 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is Cc1ccc(N(c2ccc(C(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C)cc3)c3ccc(C(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3c4ccccc4n5c23)cc1.

What is the InChIKey of 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

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

What are the key properties of 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 1115.52 g/mol, XLogP of 23.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis[2-(4-tert-butylphenyl)-4-propan-2-ylphenyl]-13-N,28-N-bis(4-methylphenyl)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 168724251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).