13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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

C74H58N4 — CID 164841706

About 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 164841706) has the molecular formula C74H58N4 and a molecular weight of 1023.43 g/mol. Its IUPAC name is 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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: 164841706
• Molecular Formula: C74H58N4
• Molecular Weight: 1023.43 g/mol
• Exact Mass: 1022.59
• IUPAC Name: 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C74H58N4/c1-73(2,3)49-35-39-63(57(43-49)47-23-11-7-12-24-47)75(51-27-15-9-16-28-51)65-41-37-53-59-45-68-60(46-67(59)77-61-33-21-19-31-55(61)69(65)71(53)77)54-38-42-66(70-56-32-20-22-34-62(56)78(68)72(54)70)76(52-29-17-10-18-30-52)64-40-36-50(74(4,5)6)44-58(64)48-25-13-8-14-26-48/h7-46H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: ZXWCNLWEKNGUEK-ULAHYBLLSA-N
• XLogP: 20.86
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.43
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 164841706) is 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H].

What is the InChIKey of 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 ZXWCNLWEKNGUEK-ULAHYBLLSA-N. The full InChI is InChI=1S/C74H58N4/c1-73(2,3)49-35-39-63(57(43-49)47-23-11-7-12-24-47)75(51-27-15-9-16-28-51)65-41-37-53-59-45-68-60(46-67(59)77-61-33-21-19-31-55(61)69(65)71(53)77)54-38-42-66(70-56-32-20-22-34-62(56)78(68)72(54)70)76(52-29-17-10-18-30-52)64-40-36-50(74(4,5)6)44-58(64)48-25-13-8-14-26-48/h7-46H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 1023.43 g/mol, XLogP of 20.86, 8 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[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 164841706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).