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

C30H23BF2N4O4 — CID 139037274

IUPAC2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=C(c4ccc([N+](=O)[O-])cc4)C=[N+]3[B-](F)(F)n3cc(-c4ccc([N+](=O)[O-])cc4)cc32)c(C)c1
InChIInChI=1S/C30H23BF2N4O4/c1-18-12-19(2)29(20(3)13-18)30-27-14-23(21-4-8-25(9-5-21)36(38)39)16-34(27)31(32,33)35-17-24(15-28(30)35)22-6-10-26(11-7-22)37(40)41/h4-17H,1-3H3
InChIKeyXZHAGTDLKKYPQI-UHFFFAOYSA-N
MW552.35 g/mol
LogP7.07
Rot. Bonds5

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

2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139037274) has the molecular formula C30H23BF2N4O4 and a molecular weight of 552.35 g/mol. Its IUPAC name is 2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-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-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139037274
Molecular FormulaC30H23BF2N4O4
Molecular Weight552.35 g/mol
Exact Mass552.18
IUPAC Name2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=C(c4ccc([N+](=O)[O-])cc4)C=[N+]3[B-](F)(F)n3cc(-c4ccc([N+](=O)[O-])cc4)cc32)c(C)c1
InChIInChI=1S/C30H23BF2N4O4/c1-18-12-19(2)29(20(3)13-18)30-27-14-23(21-4-8-25(9-5-21)36(38)39)16-34(27)31(32,33)35-17-24(15-28(30)35)22-6-10-26(11-7-22)37(40)41/h4-17H,1-3H3
InChIKeyXZHAGTDLKKYPQI-UHFFFAOYSA-N
XLogP7.07
TPSA94.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-Methyl-5-[(4-nitrophenyl)methylene]indeno[3,2-b]pyridine
CID 696191
{(1R)-2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN){1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl}methyl]-3,5-dimethylpyrrol-1-ido-kappaN}difluoridoboron(1+)
CID 168266195
2,2-Difluoro-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168451641
4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-diphenylaniline
CID 25257968
5,5-Difluoro-10-mesityl-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 53362825
4,4-Difluoro-8-(4-nitrylphenyl)-4-bora-3a,4a-diaza-s-indacene
CID 102150779
5-[2,2-Difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139037273
10-(9-Anthryl)-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 139043306
12,12-Difluoro-10,14-bis(4-nitrophenyl)-2-phenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene
CID 139177322
(2R)-2-fluoro-2-methyl-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168327747
18-Methyl-4-nitro-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene
CID 153537265
1-[3-(4-Nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine
CID 67175558

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-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-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139037274) is 2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-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-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-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-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1cc(C)c(C2=C3C=C(c4ccc([N+](=O)[O-])cc4)C=[N+]3[B-](F)(F)n3cc(-c4ccc([N+](=O)[O-])cc4)cc32)c(C)c1.
What is the InChIKey of 2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is XZHAGTDLKKYPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BF2N4O4/c1-18-12-19(2)29(20(3)13-18)30-27-14-23(21-4-8-25(9-5-21)36(38)39)16-34(27)31(32,33)35-17-24(15-28(30)35)22-6-10-26(11-7-22)37(40)41/h4-17H,1-3H3.
What are the key properties of 2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 552.35 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,11-bis(4-nitrophenyl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139037274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).