5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine

C88H64N4O2 — CID 176825320

About 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine

5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine (PubChem CID 176825320) has the molecular formula C88H64N4O2 and a molecular weight of 1226.61 g/mol. Its IUPAC name is 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine
• PubChem CID: 176825320
• Molecular Formula: C88H64N4O2
• Molecular Weight: 1226.61 g/mol
• Exact Mass: 1225.61
• IUPAC Name: 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine
• SMILES: [2H]c1cc(N(c2cc(N(c3cc4cc(c3[2H])n3c5cc(oc6cc7c(c([2H])c6[2H])Oc6ccccc6-n47)c([2H])c([2H])c5c4c([2H])c([2H])c([2H])c([2H])c43)c3c(-c4ccccc4)cccc3-c3ccccc3)cc(C(C)(C)C)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C88H64N4O2/c1-88(2,3)65-51-67(89(66-37-23-36-64(50-66)59-26-9-4-10-27-59)86-74(60-28-11-5-12-29-60)39-24-40-75(86)61-30-13-6-14-31-61)53-68(52-65)90(87-76(62-32-15-7-16-33-62)41-25-42-77(87)63-34-17-8-18-35-63)69-54-70-56-71(55-69)92-81-44-21-22-45-84(81)94-85-49-47-73(58-83(85)92)93-72-46-48-79-78-38-19-20-43-80(78)91(70)82(79)57-72/h4-58H,1-3H3/i4D,9D,10D,19D,20D,23D,26D,27D,36D,38D,43D,46D,47D,48D,49D,50D,54D
• InChIKey: FQSGVHVUIBBDHT-HSCVVVKZSA-N
• XLogP: 24.74
• TPSA: 38.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.61
LogP ≤ 5	24.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine?

The IUPAC name of 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine (CID 176825320) is 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine?

The canonical SMILES for 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine is [2H]c1cc(N(c2cc(N(c3cc4cc(c3[2H])n3c5cc(oc6cc7c(c([2H])c6[2H])Oc6ccccc6-n47)c([2H])c([2H])c5c4c([2H])c([2H])c([2H])c([2H])c43)c3c(-c4ccccc4)cccc3-c3ccccc3)cc(C(C)(C)C)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H].

What is the InChIKey of 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine?

The InChIKey is FQSGVHVUIBBDHT-HSCVVVKZSA-N. The full InChI is InChI=1S/C88H64N4O2/c1-88(2,3)65-51-67(89(66-37-23-36-64(50-66)59-26-9-4-10-27-59)86-74(60-28-11-5-12-29-60)39-24-40-75(86)61-30-13-6-14-31-61)53-68(52-65)90(87-76(62-32-15-7-16-33-62)41-25-42-77(87)63-34-17-8-18-35-63)69-54-70-56-71(55-69)92-81-44-21-22-45-84(81)94-85-49-47-73(58-83(85)92)93-72-46-48-79-78-38-19-20-43-80(78)91(70)82(79)57-72/h4-58H,1-3H3/i4D,9D,10D,19D,20D,23D,26D,27D,36D,38D,43D,46D,47D,48D,49D,50D,54D.

What are the key properties of 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine?

5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine has a molecular weight of 1226.61 g/mol, XLogP of 24.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(5,9,10,11,12,20,21,32,33-nonadeuterio-18,23-dioxa-1,7-diazaoctacyclo[17.10.2.214,17.12,6.07,15.08,13.022,30.024,29]tetratriaconta-2,4,6(34),8,10,12,14,16,19(31),20,22(30),24,26,28,32-pentadecaen-4-yl)-1-N-[2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 176825320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).