10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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

C35H23BF2N2OS2 — CID 165074281

IUPAC10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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
SMILESCOc1ccc2c(c1)C(c1cc3ccccc3s1)=[N+]1C2=Cc2c3ccc(C)cc3c(-c3cc4ccccc4s3)n2[B-]1(F)F
InChIInChI=1S/C35H23BF2N2OS2/c1-20-11-13-24-26(15-20)34(32-16-21-7-3-5-9-30(21)42-32)39-28(24)19-29-25-14-12-23(41-2)18-27(25)35(40(29)36(39,37)38)33-17-22-8-4-6-10-31(22)43-33/h3-19H,1-2H3
InChIKeySPVBLLRREMODMD-UHFFFAOYSA-N
MW600.52 g/mol
LogP9.65
Rot. Bonds3

About 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 165074281) has the molecular formula C35H23BF2N2OS2 and a molecular weight of 600.52 g/mol. Its IUPAC name is 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 CID165074281
Molecular FormulaC35H23BF2N2OS2
Molecular Weight600.52 g/mol
Exact Mass600.13
IUPAC Name10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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
SMILESCOc1ccc2c(c1)C(c1cc3ccccc3s1)=[N+]1C2=Cc2c3ccc(C)cc3c(-c3cc4ccccc4s3)n2[B-]1(F)F
InChIInChI=1S/C35H23BF2N2OS2/c1-20-11-13-24-26(15-20)34(32-16-21-7-3-5-9-30(21)42-32)39-28(24)19-29-25-14-12-23(41-2)18-27(25)35(40(29)36(39,37)38)33-17-22-8-4-6-10-31(22)43-33/h3-19H,1-2H3
InChIKeySPVBLLRREMODMD-UHFFFAOYSA-N
XLogP9.65
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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-[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
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
[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 145222968
[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 145222984
10,14-Bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12lambda4-thia-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
CID 155790097
[12,12-Difluoro-17-methoxy-10,14-bis(5-methylthiophen-2-yl)-2-[4-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-11-aza-13-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3,5,7,9,13,15(20),16,18-nonaen-7-yl]methanol
CID 164756174
difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-(5-methylthiophen-2-yl)isoindol-1-ylidene]methyl]-3-(5-methylthiophen-2-yl)isoindol-2-yl]borane
CID 173699353
12,12-Diethyl-10,14-bis(5-ethylthiophen-2-yl)-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 53342100
10-[5-(4-Ethenylphenyl)thiophen-2-yl]-12,12-difluoro-7,17-dimethoxy-14-[5-(4-methoxyphenyl)thiophen-2-yl]-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 9810518
12,12-Difluoro-7,17-dimethoxy-10,14-bis(5-thiophen-2-ylthiophen-2-yl)-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 9852930
12,12-Difluoro-7,17-dimethoxy-10,14-bis[5-(4-methoxyphenyl)thiophen-2-yl]-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 9853364

Frequently Asked Questions

What is the IUPAC name of 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 165074281) is 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 COc1ccc2c(c1)C(c1cc3ccccc3s1)=[N+]1C2=Cc2c3ccc(C)cc3c(-c3cc4ccccc4s3)n2[B-]1(F)F.
What is the InChIKey of 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 SPVBLLRREMODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23BF2N2OS2/c1-20-11-13-24-26(15-20)34(32-16-21-7-3-5-9-30(21)42-32)39-28(24)19-29-25-14-12-23(41-2)18-27(25)35(40(29)36(39,37)38)33-17-22-8-4-6-10-31(22)43-33/h3-19H,1-2H3.
What are the key properties of 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 600.52 g/mol, XLogP of 9.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-bis(1-benzothiophen-2-yl)-12,12-difluoro-7-methoxy-17-methyl-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 165074281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).