24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene

C75H50N4O2 — CID 155179819

About 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene

24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene (PubChem CID 155179819) has the molecular formula C75H50N4O2 and a molecular weight of 1039.25 g/mol. Its IUPAC name is 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

• Compound Name: 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
• PubChem CID: 155179819
• Molecular Formula: C75H50N4O2
• Molecular Weight: 1039.25 g/mol
• Exact Mass: 1038.39
• IUPAC Name: 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
• SMILES: C=C/C=C\C=C\c1cc(-c2nc(-c3ccc(/C(C=C)=C/C=C)cc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3oc4cc5c(cc4c3ccc21)oc1ccccc15
• InChI: InChI=1S/C75H50N4O2/c1-4-7-8-12-30-54-41-58(75-77-73(53-37-35-51(36-38-53)48(6-3)23-5-2)76-74(78-75)57-43-55(49-24-13-9-14-25-49)42-56(44-57)50-26-15-10-16-27-50)45-62(52-28-17-11-18-29-52)71(54)79-65-33-21-19-32-61(65)70-66(79)40-39-60-64-47-68-63(46-69(64)81-72(60)70)59-31-20-22-34-67(59)80-68/h4-47H,1-3H2/b8-7-,30-12+,48-23+
• InChIKey: LDRMRVFBMSABCZ-VGILYEMJSA-N
• XLogP: 20.28
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.25
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?

The IUPAC name of 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene (CID 155179819) is 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene.

What is the SMILES notation for 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?

The canonical SMILES for 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene is C=C/C=C\C=C\c1cc(-c2nc(-c3ccc(/C(C=C)=C/C=C)cc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3oc4cc5c(cc4c3ccc21)oc1ccccc15.

What is the InChIKey of 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?

The InChIKey is LDRMRVFBMSABCZ-VGILYEMJSA-N. The full InChI is InChI=1S/C75H50N4O2/c1-4-7-8-12-30-54-41-58(75-77-73(53-37-35-51(36-38-53)48(6-3)23-5-2)76-74(78-75)57-43-55(49-24-13-9-14-25-49)42-56(44-57)50-26-15-10-16-27-50)45-62(52-28-17-11-18-29-52)71(54)79-65-33-21-19-32-61(65)70-66(79)40-39-60-64-47-68-63(46-69(64)81-72(60)70)59-31-20-22-34-67(59)80-68/h4-47H,1-3H2/b8-7-,30-12+,48-23+.

What are the key properties of 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene?

24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene has a molecular weight of 1039.25 g/mol, XLogP of 20.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 155179819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).