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

C45H44B2F2N2 — CID 56651885

IUPAC[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCC1=C(C#Cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C45H44B2F2N2/c1-27-22-29(3)42(30(4)23-27)46(43-31(5)24-28(2)25-32(43)6)39-19-16-37(17-20-39)18-21-40-35(9)45-41(38-14-12-11-13-15-38)44-33(7)26-34(8)50(44)47(48,49)51(45)36(40)10/h11-17,19-20,22-26H,1-10H3
InChIKeyRSEBSIIUYIKYKO-UHFFFAOYSA-N
MW672.48 g/mol
LogP8.32
Rot. Bonds4

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

[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 56651885) has the molecular formula C45H44B2F2N2 and a molecular weight of 672.48 g/mol. Its IUPAC name is [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID56651885
Molecular FormulaC45H44B2F2N2
Molecular Weight672.48 g/mol
Exact Mass672.37
IUPAC Name[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCC1=C(C#Cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C45H44B2F2N2/c1-27-22-29(3)42(30(4)23-27)46(43-31(5)24-28(2)25-32(43)6)39-19-16-37(17-20-39)18-21-40-35(9)45-41(38-14-12-11-13-15-38)44-33(7)26-34(8)50(44)47(48,49)51(45)36(40)10/h11-17,19-20,22-26H,1-10H3
InChIKeyRSEBSIIUYIKYKO-UHFFFAOYSA-N
XLogP8.32
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.48
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

5-[2-[5,6-bis[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]-3-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)ethynyl]pyrazin-2-yl]ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 53304603
8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene
CID 12063321
2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 54770086
4-(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)phenol
CID 139137151
[4-(2,2-difluoro-4,6,10-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]methanamine
CID 102209451
4-(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)aniline
CID 46780412
2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 101387968
2,2-difluoro-4,6,10,12-tetramethyl-8-(4-thionitrosophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 144835610
4,6,10,12-tetramethyl-8-phenylspiro[3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-2,8'-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]
CID 139095772
4-(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)benzene-1,2-diamine
CID 102081742
4,6,10,12-tetramethyl-8-phenyl-2,2-bis(prop-2-ynoxy)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139142899
4-(2-fluoro-4,6,10,12-tetramethyl-2-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-dimethylaniline
CID 71495382

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 56651885) is [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is CC1=C(C#Cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is RSEBSIIUYIKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44B2F2N2/c1-27-22-29(3)42(30(4)23-27)46(43-31(5)24-28(2)25-32(43)6)39-19-16-37(17-20-39)18-21-40-35(9)45-41(38-14-12-11-13-15-38)44-33(7)26-34(8)50(44)47(48,49)51(45)36(40)10/h11-17,19-20,22-26H,1-10H3.
What are the key properties of [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 672.48 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 56651885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).