20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene

C63H42N4O — CID 142363372

About 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene

20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene (PubChem CID 142363372) has the molecular formula C63H42N4O and a molecular weight of 871.06 g/mol. Its IUPAC name is 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene
• PubChem CID: 142363372
• Molecular Formula: C63H42N4O
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.34
• IUPAC Name: 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene
• SMILES: C=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1ccccc1c1ccc3oc4ccccc4c3c1n2-c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C63H42N4O/c1-3-18-41(4-2)46-33-37-56-55(40-46)52-28-14-12-26-50(52)49-25-11-13-27-51(49)53-36-38-58-59(54-29-15-16-30-57(54)68-58)60(53)67(56)48-34-31-42(32-35-48)45-23-17-24-47(39-45)63-65-61(43-19-7-5-8-20-43)64-62(66-63)44-21-9-6-10-22-44/h3-40H,1-2H2/b41-18+
• InChIKey: QTOJQPRAKZMKBL-XKEUZUKWSA-N
• XLogP: 16.72
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene?

The IUPAC name of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene (CID 142363372) is 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene is C=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1ccccc1c1ccc3oc4ccccc4c3c1n2-c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene?

The InChIKey is QTOJQPRAKZMKBL-XKEUZUKWSA-N. The full InChI is InChI=1S/C63H42N4O/c1-3-18-41(4-2)46-33-37-56-55(40-46)52-28-14-12-26-50(52)49-25-11-13-27-51(49)53-36-38-58-59(54-29-15-16-30-57(54)68-58)60(53)67(56)48-34-31-42(32-35-48)45-23-17-24-47(39-45)63-65-61(43-19-7-5-8-20-43)64-62(66-63)44-21-9-6-10-22-44/h3-40H,1-2H2/b41-18+.

What are the key properties of 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene?

20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene has a molecular weight of 871.06 g/mol, XLogP of 16.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-16-[(3E)-hexa-1,3,5-trien-3-yl]-29-oxa-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.022,30.023,28]dotriaconta-1(21),2,4,6,8,10,12,14(19),15,17,22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 142363372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).