8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene

C71H45N11 — CID 170382483

About 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene

8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene (PubChem CID 170382483) has the molecular formula C71H45N11 and a molecular weight of 1052.22 g/mol. Its IUPAC name is 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene
• PubChem CID: 170382483
• Molecular Formula: C71H45N11
• Molecular Weight: 1052.22 g/mol
• Exact Mass: 1051.39
• IUPAC Name: 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene
• SMILES: C/C(=C\C=C(/C)c1nc(-c2ccccc2)nc(-n2c3cccc4ccc5c6ccccc6n(c6cccnc62)c5c43)n1)c1cccc(-c2nc3ccccc3nc2-n2c3cccc4ccc5c6ccccc6n(c6cnccc62)c5c43)c1
• InChI: InChI=1S/C71H45N11/c1-42(31-32-43(2)67-76-68(46-16-4-3-5-17-46)78-71(77-67)82-59-29-14-19-45-34-35-51-49-22-6-10-26-55(49)79(65(51)63(45)59)60-30-15-38-73-69(60)82)47-20-12-21-48(40-47)64-70(75-54-25-9-8-24-53(54)74-64)81-57-37-39-72-41-61(57)80-56-27-11-7-23-50(56)52-36-33-44-18-13-28-58(81)62(44)66(52)80/h3-41H,1-2H3/b42-31+,43-32+
• InChIKey: TWZKWFKPOXKYSI-PQSYSLIDSA-N
• XLogP: 16.76
• TPSA: 108.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.22
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?

The IUPAC name of 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene (CID 170382483) is 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene.

What is the SMILES notation for 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?

The canonical SMILES for 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene is C/C(=C\C=C(/C)c1nc(-c2ccccc2)nc(-n2c3cccc4ccc5c6ccccc6n(c6cccnc62)c5c43)n1)c1cccc(-c2nc3ccccc3nc2-n2c3cccc4ccc5c6ccccc6n(c6cnccc62)c5c43)c1.

What is the InChIKey of 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?

The InChIKey is TWZKWFKPOXKYSI-PQSYSLIDSA-N. The full InChI is InChI=1S/C71H45N11/c1-42(31-32-43(2)67-76-68(46-16-4-3-5-17-46)78-71(77-67)82-59-29-14-19-45-34-35-51-49-22-6-10-26-55(49)79(65(51)63(45)59)60-30-15-38-73-69(60)82)47-20-12-21-48(40-47)64-70(75-54-25-9-8-24-53(54)74-64)81-57-37-39-72-41-61(57)80-56-27-11-7-23-50(56)52-36-33-44-18-13-28-58(81)62(44)66(52)80/h3-41H,1-2H3/b42-31+,43-32+.

What are the key properties of 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene?

8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene has a molecular weight of 1052.22 g/mol, XLogP of 16.76, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-phenyl-6-[(2E,4E)-5-[3-[3-(1,4,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)quinoxalin-2-yl]phenyl]hexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]-1,6,8-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2(7),3,5,9,11,13(24),14,16(23),17,19,21-undecaene is sourced from PubChem (CID 170382483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).