9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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

C78H62N4 — CID 167343391

About 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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

9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 167343391) has the molecular formula C78H62N4 and a molecular weight of 1075.50 g/mol. Its IUPAC name is 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: 167343391
• Molecular Formula: C78H62N4
• Molecular Weight: 1075.50 g/mol
• Exact Mass: 1074.62
• IUPAC Name: 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2ccc3c4cc5c(cc4n4c6ccc(C7CCCCC7)cc6c2c34)c2ccc(N(c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cc(C6CCCCC6)ccc4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C78H62N4/c1-7-23-51(24-8-1)55-39-43-69-65(47-55)75-71(79(57-31-15-5-16-32-57)67-37-21-19-35-59(67)53-27-11-3-12-28-53)45-41-61-63-50-74-64(49-73(63)81(69)77(61)75)62-42-46-72(76-66-48-56(52-25-9-2-10-26-52)40-44-70(66)82(74)78(62)76)80(58-33-17-6-18-34-58)68-38-22-20-36-60(68)54-29-13-4-14-30-54/h3-6,11-22,27-52H,1-2,7-10,23-26H2/i3D,4D,5D,6D,11D,12D,13D,14D,15D,16D,17D,18D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: NIBGUYRIGJHRMT-LANPKKDMSA-N
• XLogP: 22.36
• 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	1075.50
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 167343391) is 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2ccc3c4cc5c(cc4n4c6ccc(C7CCCCC7)cc6c2c34)c2ccc(N(c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cc(C6CCCCC6)ccc4n5c23)c([2H])c1[2H].

What is the InChIKey of 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 NIBGUYRIGJHRMT-LANPKKDMSA-N. The full InChI is InChI=1S/C78H62N4/c1-7-23-51(24-8-1)55-39-43-69-65(47-55)75-71(79(57-31-15-5-16-32-57)67-37-21-19-35-59(67)53-27-11-3-12-28-53)45-41-61-63-50-74-64(49-73(63)81(69)77(61)75)62-42-46-72(76-66-48-56(52-25-9-2-10-26-52)40-44-70(66)82(74)78(62)76)80(58-33-17-6-18-34-58)68-38-22-20-36-60(68)54-29-13-4-14-30-54/h3-6,11-22,27-52H,1-2,7-10,23-26H2/i3D,4D,5D,6D,11D,12D,13D,14D,15D,16D,17D,18D,27D,28D,29D,30D,31D,32D,33D,34D.

What are the key properties of 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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?

9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 1075.50 g/mol, XLogP of 22.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,24-dicyclohexyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 167343391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).