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

C31H23BBr2F2N4 — CID 139038746

IUPAC5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(Br)C(/C=C/c2ccncc2)=[N+]2C1=C(c1ccccc1)c1c(C)c(Br)c(/C=C/c3ccncc3)n1[B-]2(F)F
InChIInChI=1S/C31H23BBr2F2N4/c1-20-28(33)25(10-8-22-12-16-37-17-13-22)39-30(20)27(24-6-4-3-5-7-24)31-21(2)29(34)26(40(31)32(39,35)36)11-9-23-14-18-38-19-15-23/h3-19H,1-2H3/b10-8+,11-9+
InChIKeyKYKKWBGNMBINSK-GFULKKFKSA-N
MW660.17 g/mol
LogP8.36
Rot. Bonds5

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

5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139038746) has the molecular formula C31H23BBr2F2N4 and a molecular weight of 660.17 g/mol. Its IUPAC name is 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139038746
Molecular FormulaC31H23BBr2F2N4
Molecular Weight660.17 g/mol
Exact Mass658.04
IUPAC Name5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(Br)C(/C=C/c2ccncc2)=[N+]2C1=C(c1ccccc1)c1c(C)c(Br)c(/C=C/c3ccncc3)n1[B-]2(F)F
InChIInChI=1S/C31H23BBr2F2N4/c1-20-28(33)25(10-8-22-12-16-37-17-13-22)39-30(20)27(24-6-4-3-5-7-24)31-21(2)29(34)26(40(31)32(39,35)36)11-9-23-14-18-38-19-15-23/h3-19H,1-2H3/b10-8+,11-9+
InChIKeyKYKKWBGNMBINSK-GFULKKFKSA-N
XLogP8.36
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.17
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-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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Related Compounds

2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 122207825
8-(1-Benzylpyridin-1-ium-3-yl)-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene bromide
CID 166636151
10-(4-Bromophenyl)-5,5-difluoro-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 23631055
5-Bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 56931348
2,2-Difluoro-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 122207824
Eistl01
CID 139115975
1-[4-(2,2-difluoro-5,11-diiodo-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]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 139185891
5,5-Difluoro-1,3,7,9-tetramethyl-10-phenyl-2,8-di(pyridin-4-yl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 145710460
2,2-Difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-bis(2-pyridin-4-ylethynyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168335512
2-(5-Bromo-2-pyridinyl)-5-hexylpyridine
CID 11758980
4,6-Bis(4-bromophenyl)-2,2'-bipyridine
CID 68594727
4-(4-Bromophenyl)-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine
CID 129294494

Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139038746) is 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-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 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(Br)C(/C=C/c2ccncc2)=[N+]2C1=C(c1ccccc1)c1c(C)c(Br)c(/C=C/c3ccncc3)n1[B-]2(F)F.
What is the InChIKey of 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is KYKKWBGNMBINSK-GFULKKFKSA-N. The full InChI is InChI=1S/C31H23BBr2F2N4/c1-20-28(33)25(10-8-22-12-16-37-17-13-22)39-30(20)27(24-6-4-3-5-7-24)31-21(2)29(34)26(40(31)32(39,35)36)11-9-23-14-18-38-19-15-23/h3-19H,1-2H3/b10-8+,11-9+.
What are the key properties of 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 660.17 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139038746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).