2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C35H27BF2N2 — CID 102521446

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(C#Cc2ccccc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(C#Cc3ccccc3)c(C)n1[B-]2(F)F
InChIInChI=1S/C35H27BF2N2/c1-24-31(22-20-28-14-8-5-9-15-28)26(3)39-34(24)33(30-18-12-7-13-19-30)35-25(2)32(27(4)40(35)36(39,37)38)23-21-29-16-10-6-11-17-29/h5-19H,1-4H3
InChIKeyKIUPYJFMGZBUMK-UHFFFAOYSA-N
MW524.42 g/mol
LogP7.36
Rot. Bonds1

About 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 102521446) has the molecular formula C35H27BF2N2 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID102521446
Molecular FormulaC35H27BF2N2
Molecular Weight524.42 g/mol
Exact Mass524.22
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(C#Cc2ccccc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(C#Cc3ccccc3)c(C)n1[B-]2(F)F
InChIInChI=1S/C35H27BF2N2/c1-24-31(22-20-28-14-8-5-9-15-28)26(3)39-34(24)33(30-18-12-7-13-19-30)35-25(2)32(27(4)40(35)36(39,37)38)23-21-29-16-10-6-11-17-29/h5-19H,1-4H3
InChIKeyKIUPYJFMGZBUMK-UHFFFAOYSA-N
XLogP7.36
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 57.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 102521446) is 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(C#Cc2ccccc2)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(C#Cc3ccccc3)c(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is KIUPYJFMGZBUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BF2N2/c1-24-31(22-20-28-14-8-5-9-15-28)26(3)39-34(24)33(30-18-12-7-13-19-30)35-25(2)32(27(4)40(35)36(39,37)38)23-21-29-16-10-6-11-17-29/h5-19H,1-4H3.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 524.42 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-phenylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 102521446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).