2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide

C64H68B2F4N8O2 — CID 132550882

IUPAC2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCC1=C(C)C2=C(c3ccc(N(CC)C(=O)c4ccc5ccc6ccc(C(=O)N(CC)c7ccc(C8=C9C(C)=C(CC)C(C)=[N+]9[B-](F)(F)n9c(C)c(CC)c(C)c98)cc7)nc6c5n4)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C64H68B2F4N8O2/c1-15-49-35(7)59-55(60-36(8)50(16-2)40(12)76(60)65(67,68)75(59)39(49)11)43-23-29-47(30-24-43)73(19-5)63(79)53-33-27-45-21-22-46-28-34-54(72-58(46)57(45)71-53)64(80)74(20-6)48-31-25-44(26-32-48)56-61-37(9)51(17-3)41(13)77(61)66(69,70)78-42(14)52(18-4)38(10)62(56)78/h21-34H,15-20H2,1-14H3
InChIKeyQEAGKRYMXBFWQZ-UHFFFAOYSA-N
MW1078.92 g/mol
LogP14.50
Rot. Bonds12

About 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 132550882) has the molecular formula C64H68B2F4N8O2 and a molecular weight of 1078.92 g/mol. Its IUPAC name is 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID132550882
Molecular FormulaC64H68B2F4N8O2
Molecular Weight1078.92 g/mol
Exact Mass1078.56
IUPAC Name2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide
SMILESCCC1=C(C)C2=C(c3ccc(N(CC)C(=O)c4ccc5ccc6ccc(C(=O)N(CC)c7ccc(C8=C9C(C)=C(CC)C(C)=[N+]9[B-](F)(F)n9c(C)c(CC)c(C)c98)cc7)nc6c5n4)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C64H68B2F4N8O2/c1-15-49-35(7)59-55(60-36(8)50(16-2)40(12)76(60)65(67,68)75(59)39(49)11)43-23-29-47(30-24-43)73(19-5)63(79)53-33-27-45-21-22-46-28-34-54(72-58(46)57(45)71-53)64(80)74(20-6)48-31-25-44(26-32-48)56-61-37(9)51(17-3)41(13)77(61)66(69,70)78-42(14)52(18-4)38(10)62(56)78/h21-34H,15-20H2,1-14H3
InChIKeyQEAGKRYMXBFWQZ-UHFFFAOYSA-N
XLogP14.50
TPSA82.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.92
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide (CID 132550882) is 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide is CCC1=C(C)C2=C(c3ccc(N(CC)C(=O)c4ccc5ccc6ccc(C(=O)N(CC)c7ccc(C8=C9C(C)=C(CC)C(C)=[N+]9[B-](F)(F)n9c(C)c(CC)c(C)c98)cc7)nc6c5n4)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is QEAGKRYMXBFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68B2F4N8O2/c1-15-49-35(7)59-55(60-36(8)50(16-2)40(12)76(60)65(67,68)75(59)39(49)11)43-23-29-47(30-24-43)73(19-5)63(79)53-33-27-45-21-22-46-28-34-54(72-58(46)57(45)71-53)64(80)74(20-6)48-31-25-44(26-32-48)56-61-37(9)51(17-3)41(13)77(61)66(69,70)78-42(14)52(18-4)38(10)62(56)78/h21-34H,15-20H2,1-14H3.
What are the key properties of 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide?
2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 1078.92 g/mol, XLogP of 14.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-N-bis[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-2-N,9-N-diethyl-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 132550882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).