13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine

C78H49N3O2 — CID 146375950

About 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine

13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine (PubChem CID 146375950) has the molecular formula C78H49N3O2 and a molecular weight of 1060.27 g/mol. Its IUPAC name is 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine.

Molecular Properties

• Compound Name: 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
• PubChem CID: 146375950
• Molecular Formula: C78H49N3O2
• Molecular Weight: 1060.27 g/mol
• Exact Mass: 1059.38
• IUPAC Name: 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3cc4c5ccccc5oc4c4c3c3cccc5c6c(N(c7ccccc7)c7ccc(-c8ccccc8)cc7-c7ccccc7)cc7c8ccccc8oc7c6n4c35)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C78H49N3O2/c1-7-24-50(25-8-1)54-42-44-66(62(46-54)52-28-11-3-12-29-52)79(56-32-15-5-16-33-56)68-48-64-58-36-19-21-40-70(58)82-77(64)75-72(68)60-38-23-39-61-73-69(49-65-59-37-20-22-41-71(59)83-78(65)76(73)81(75)74(60)61)80(57-34-17-6-18-35-57)67-45-43-55(51-26-9-2-10-27-51)47-63(67)53-30-13-4-14-31-53/h1-49H
• InChIKey: DEURMEPEFRNSGG-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 37.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.27
LogP ≤ 5	22.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

The IUPAC name of 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine (CID 146375950) is 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine.

What is the SMILES notation for 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

The canonical SMILES for 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc4c5ccccc5oc4c4c3c3cccc5c6c(N(c7ccccc7)c7ccc(-c8ccccc8)cc7-c7ccccc7)cc7c8ccccc8oc7c6n4c35)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

The InChIKey is DEURMEPEFRNSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H49N3O2/c1-7-24-50(25-8-1)54-42-44-66(62(46-54)52-28-11-3-12-29-52)79(56-32-15-5-16-33-56)68-48-64-58-36-19-21-40-70(58)82-77(64)75-72(68)60-38-23-39-61-73-69(49-65-59-37-20-22-41-71(59)83-78(65)76(73)81(75)74(60)61)80(57-34-17-6-18-35-57)67-45-43-55(51-26-9-2-10-27-51)47-63(67)53-30-13-4-14-31-53/h1-49H.

What are the key properties of 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine?

13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine has a molecular weight of 1060.27 g/mol, XLogP of 22.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,21-N-bis(2,4-diphenylphenyl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine is sourced from PubChem (CID 146375950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).