23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

C61H44N4 — CID 137380846

About 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene (PubChem CID 137380846) has the molecular formula C61H44N4 and a molecular weight of 833.05 g/mol. Its IUPAC name is 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

• Compound Name: 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
• PubChem CID: 137380846
• Molecular Formula: C61H44N4
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.36
• IUPAC Name: 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
• SMILES: C=CC1=C(/C=C\C)c2cc(-c3ccc4c5ccccc5c5cc6c(cc5c4c3)c3cc(-c4ccccc4)ccc3n6-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2C1(C)C
• InChI: InChI=1S/C61H44N4/c1-5-18-47-51-34-43(28-31-55(51)61(3,4)54(47)6-2)42-27-30-46-44-25-16-17-26-45(44)50-37-57-53(36-49(50)48(46)33-42)52-35-41(38-19-10-7-11-20-38)29-32-56(52)65(57)60-63-58(39-21-12-8-13-22-39)62-59(64-60)40-23-14-9-15-24-40/h5-37H,2H2,1,3-4H3/b18-5-
• InChIKey: NBYPOEHSPBAJMY-DVZOWYKESA-N
• XLogP: 15.90
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?

The IUPAC name of 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene (CID 137380846) is 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene.

What is the SMILES notation for 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?

The canonical SMILES for 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene is C=CC1=C(/C=C\C)c2cc(-c3ccc4c5ccccc5c5cc6c(cc5c4c3)c3cc(-c4ccccc4)ccc3n6-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2C1(C)C.

What is the InChIKey of 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?

The InChIKey is NBYPOEHSPBAJMY-DVZOWYKESA-N. The full InChI is InChI=1S/C61H44N4/c1-5-18-47-51-34-43(28-31-55(51)61(3,4)54(47)6-2)42-27-30-46-44-25-16-17-26-45(44)50-37-57-53(36-49(50)48(46)33-42)52-35-41(38-19-10-7-11-20-38)29-32-56(52)65(57)60-63-58(39-21-12-8-13-22-39)62-59(64-60)40-23-14-9-15-24-40/h5-37H,2H2,1,3-4H3/b18-5-.

What are the key properties of 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?

23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene has a molecular weight of 833.05 g/mol, XLogP of 15.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 137380846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).