2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C39H29BF2N4S2 — CID 153382366

IUPAC2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(c2cccs2)C(/C=C/c2ccncc2)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3cccs3)c(/C=C/c3ccncc3)n1[B-]2(F)F
InChIInChI=1S/C39H29BF2N4S2/c1-26-35(33-10-6-24-47-33)31(14-12-28-16-20-43-21-17-28)45-38(26)37(30-8-4-3-5-9-30)39-27(2)36(34-11-7-25-48-34)32(46(39)40(45,41)42)15-13-29-18-22-44-23-19-29/h3-25H,1-2H3/b14-12+,15-13+
InChIKeyKVJUDCXIAXZPON-QUMQEAAQSA-N
MW666.63 g/mol
LogP10.20
Rot. Bonds7

About 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 153382366) has the molecular formula C39H29BF2N4S2 and a molecular weight of 666.63 g/mol. Its IUPAC name is 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID153382366
Molecular FormulaC39H29BF2N4S2
Molecular Weight666.63 g/mol
Exact Mass666.19
IUPAC Name2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(c2cccs2)C(/C=C/c2ccncc2)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3cccs3)c(/C=C/c3ccncc3)n1[B-]2(F)F
InChIInChI=1S/C39H29BF2N4S2/c1-26-35(33-10-6-24-47-33)31(14-12-28-16-20-43-21-17-28)45-38(26)37(30-8-4-3-5-9-30)39-27(2)36(34-11-7-25-48-34)32(46(39)40(45,41)42)15-13-29-18-22-44-23-19-29/h3-25H,1-2H3/b14-12+,15-13+
InChIKeyKVJUDCXIAXZPON-QUMQEAAQSA-N
XLogP10.20
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 153382366) is 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-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-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(c2cccs2)C(/C=C/c2ccncc2)=[N+]2C1=C(c1ccccc1)c1c(C)c(-c3cccs3)c(/C=C/c3ccncc3)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is KVJUDCXIAXZPON-QUMQEAAQSA-N. The full InChI is InChI=1S/C39H29BF2N4S2/c1-26-35(33-10-6-24-47-33)31(14-12-28-16-20-43-21-17-28)45-38(26)37(30-8-4-3-5-9-30)39-27(2)36(34-11-7-25-48-34)32(46(39)40(45,41)42)15-13-29-18-22-44-23-19-29/h3-25H,1-2H3/b14-12+,15-13+.
What are the key properties of 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 666.63 g/mol, XLogP of 10.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-5,11-dithiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 153382366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).