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

C35H29BF2N4O4 — CID 139177322

IUPAC12,12-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
SMILESO=[N+]([O-])c1ccc(C2=[N+]3C(=C(c4ccccc4)c4c5c(c(-c6ccc([N+](=O)[O-])cc6)n4[B-]3(F)F)CCCC5)C3=C2CCCC3)cc1
InChIInChI=1S/C35H29BF2N4O4/c37-36(38)39-32(23-14-18-25(19-15-23)41(43)44)27-10-4-6-12-29(27)34(39)31(22-8-2-1-3-9-22)35-30-13-7-5-11-28(30)33(40(35)36)24-16-20-26(21-17-24)42(45)46/h1-3,8-9,14-21H,4-7,10-13H2
InChIKeyREKXHZBIWFTFCH-UHFFFAOYSA-N
MW618.45 g/mol
LogP8.23
Rot. Bonds5

About 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

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 (PubChem CID 139177322) has the molecular formula C35H29BF2N4O4 and a molecular weight of 618.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID139177322
Molecular FormulaC35H29BF2N4O4
Molecular Weight618.45 g/mol
Exact Mass618.22
IUPAC Name12,12-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
SMILESO=[N+]([O-])c1ccc(C2=[N+]3C(=C(c4ccccc4)c4c5c(c(-c6ccc([N+](=O)[O-])cc6)n4[B-]3(F)F)CCCC5)C3=C2CCCC3)cc1
InChIInChI=1S/C35H29BF2N4O4/c37-36(38)39-32(23-14-18-25(19-15-23)41(43)44)27-10-4-6-12-29(27)34(39)31(22-8-2-1-3-9-22)35-30-13-7-5-11-28(30)33(40(35)36)24-16-20-26(21-17-24)42(45)46/h1-3,8-9,14-21H,4-7,10-13H2
InChIKeyREKXHZBIWFTFCH-UHFFFAOYSA-N
XLogP8.23
TPSA94.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.45
LogP ≤ 58.23
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

2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145992943
4-(4-Nitrophenyl)-2,6-diphenylpyridine
CID 631783
[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(4-nitrophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
CID 45272114
{(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
(T-4)-[2-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-kappaN)(4-nitrophenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN]difluoroboron
CID 44471706
12,12-Difluoro-10,14-diphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
CID 132555373
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
2,2-Difluoro-4,12-dimethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139043180
12,12-Difluoro-2,10,14-triphenyl-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 139177321
2,8-Diethyl-5,5-difluoro-1,3,7,9-tetramethyl-10-(4-nitrophenyl)-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 168479008
Copper 2-nitro-5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 10952675
2,4,6-Tris(4-nitrophenyl)pyridine
CID 86181900

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccc(C2=[N+]3C(=C(c4ccccc4)c4c5c(c(-c6ccc([N+](=O)[O-])cc6)n4[B-]3(F)F)CCCC5)C3=C2CCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is REKXHZBIWFTFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BF2N4O4/c37-36(38)39-32(23-14-18-25(19-15-23)41(43)44)27-10-4-6-12-29(27)34(39)31(22-8-2-1-3-9-22)35-30-13-7-5-11-28(30)33(40(35)36)24-16-20-26(21-17-24)42(45)46/h1-3,8-9,14-21H,4-7,10-13H2.
What are the key properties of 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?
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 has a molecular weight of 618.45 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139177322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).