10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene

C31H27BF2N2O2S2 — CID 139251151

IUPAC10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
SMILESCCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4[B-]3(F)F)c3ccc(OC)cc32)s1
InChIInChI=1S/C31H27BF2N2O2S2/c1-5-20-9-13-28(39-20)30-24-15-18(37-3)7-11-22(24)26-17-27-23-12-8-19(38-4)16-25(23)31(29-14-10-21(6-2)40-29)36(27)32(33,34)35(26)30/h7-17H,5-6H2,1-4H3
InChIKeyFPPCAIVLEJLSFX-UHFFFAOYSA-N
MW572.51 g/mol
LogP8.17
Rot. Bonds6

About 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene

10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene (PubChem CID 139251151) has the molecular formula C31H27BF2N2O2S2 and a molecular weight of 572.51 g/mol. Its IUPAC name is 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene.

Molecular Properties

Compound Name10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
PubChem CID139251151
Molecular FormulaC31H27BF2N2O2S2
Molecular Weight572.51 g/mol
Exact Mass572.16
IUPAC Name10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
SMILESCCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4[B-]3(F)F)c3ccc(OC)cc32)s1
InChIInChI=1S/C31H27BF2N2O2S2/c1-5-20-9-13-28(39-20)30-24-15-18(37-3)7-11-22(24)26-17-27-23-12-8-19(38-4)16-25(23)31(29-14-10-21(6-2)40-29)36(27)32(33,34)35(26)30/h7-17H,5-6H2,1-4H3
InChIKeyFPPCAIVLEJLSFX-UHFFFAOYSA-N
XLogP8.17
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene with MolForge

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Related Compounds

[3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane
CID 139250075
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258906
2-[12-(1,3-Benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole
CID 46242125
difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
CID 139250076
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 88483196
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
CID 89433989
2,2-Difluoro-4-[2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123765292
2,2-Difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123851157
3,6-Dimethoxy-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
CID 124174083
3-[3,3,4,4,5,5-Hexafluoro-2-[5-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2,4-dimethylthiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 139622227
2,2-difluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140659132
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane;ethane
CID 144790807

Frequently Asked Questions

What is the IUPAC name of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?
The IUPAC name of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene (CID 139251151) is 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene.
What is the SMILES notation for 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?
The canonical SMILES for 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene is CCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4[B-]3(F)F)c3ccc(OC)cc32)s1.
What is the InChIKey of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?
The InChIKey is FPPCAIVLEJLSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BF2N2O2S2/c1-5-20-9-13-28(39-20)30-24-15-18(37-3)7-11-22(24)26-17-27-23-12-8-19(38-4)16-25(23)31(29-14-10-21(6-2)40-29)36(27)32(33,34)35(26)30/h7-17H,5-6H2,1-4H3.
What are the key properties of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?
10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene has a molecular weight of 572.51 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene is sourced from PubChem (CID 139251151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).