13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C76H62N4 — CID 168724348

About 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 168724348) has the molecular formula C76H62N4 and a molecular weight of 1031.36 g/mol. Its IUPAC name is 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(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(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 168724348
• Molecular Formula: C76H62N4
• Molecular Weight: 1031.36 g/mol
• Exact Mass: 1030.50
• IUPAC Name: 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: Cc1ccc(C)c(N(c2ccc(C(C)C)cc2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3cc(C)ccc3C)c3ccc(C(C)C)cc3-c3ccccc3)c3c4ccccc4n5c23)c1
• InChI: InChI=1S/C76H62N4/c1-45(2)53-31-35-65(59(41-53)51-19-11-9-12-20-51)77(69-39-47(5)27-29-49(69)7)67-37-33-55-61-43-72-62(44-71(61)79-63-25-17-15-23-57(63)73(67)75(55)79)56-34-38-68(74-58-24-16-18-26-64(58)80(72)76(56)74)78(70-40-48(6)28-30-50(70)8)66-36-32-54(46(3)4)42-60(66)52-21-13-10-14-22-52/h9-46H,1-8H3
• InChIKey: GKNGKNUQBQRUDA-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.36
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(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(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 168724348) is 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(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(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(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(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is Cc1ccc(C)c(N(c2ccc(C(C)C)cc2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3cc(C)ccc3C)c3ccc(C(C)C)cc3-c3ccccc3)c3c4ccccc4n5c23)c1.

What is the InChIKey of 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is GKNGKNUQBQRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N4/c1-45(2)53-31-35-65(59(41-53)51-19-11-9-12-20-51)77(69-39-47(5)27-29-49(69)7)67-37-33-55-61-43-72-62(44-71(61)79-63-25-17-15-23-57(63)73(67)75(55)79)56-34-38-68(74-58-24-16-18-26-64(58)80(72)76(56)74)78(70-40-48(6)28-30-50(70)8)66-36-32-54(46(3)4)42-60(66)52-21-13-10-14-22-52/h9-46H,1-8H3.

What are the key properties of 13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 1031.36 g/mol, XLogP of 21.74, 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(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-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),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 168724348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).