14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene

C50H39F2N5+2 — CID 170321621

About 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene (PubChem CID 170321621) has the molecular formula C50H39F2N5+2 and a molecular weight of 747.89 g/mol. Its IUPAC name is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene.

Molecular Properties

• Compound Name: 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene
• PubChem CID: 170321621
• Molecular Formula: C50H39F2N5+2
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.32
• IUPAC Name: 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene
• SMILES: C=C1CC2(C)[n+]3ccc4ccccc4c3-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3C2(C)CCc2cc(F)cc(F)c2-c2cccc[n+]21
• InChI: InChI=1S/C50H39F2N5/c1-32-31-50(3)49(2,25-23-36-28-38(51)30-42(52)44(36)43-20-12-13-26-56(32)43)41-22-21-37(29-40(41)45-39-19-11-10-14-33(39)24-27-57(45)50)48-54-46(34-15-6-4-7-16-34)53-47(55-48)35-17-8-5-9-18-35/h4-22,24,26-30H,1,23,25,31H2,2-3H3/q+2
• InChIKey: NRBOMBGBYQFSBH-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 46.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene?

The IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene (CID 170321621) is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene.

What is the SMILES notation for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene?

The canonical SMILES for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene is C=C1CC2(C)[n+]3ccc4ccccc4c3-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3C2(C)CCc2cc(F)cc(F)c2-c2cccc[n+]21.

What is the InChIKey of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene?

The InChIKey is NRBOMBGBYQFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39F2N5/c1-32-31-50(3)49(2,25-23-36-28-38(51)30-42(52)44(36)43-20-12-13-26-56(32)43)41-22-21-37(29-40(41)45-39-19-11-10-14-33(39)24-27-57(45)50)48-54-46(34-15-6-4-7-16-34)53-47(55-48)35-17-8-5-9-18-35/h4-22,24,26-30H,1,23,25,31H2,2-3H3/q+2.

What are the key properties of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene?

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene has a molecular weight of 747.89 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-23,25-difluoro-1,18-dimethyl-33-methylidene-2,32-diazoniaheptacyclo[16.16.0.02,11.05,10.012,17.021,26.027,32]tetratriaconta-2(11),3,5,7,9,12(17),13,15,21(26),22,24,27,29,31-tetradecaene is sourced from PubChem (CID 170321621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).