10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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

C31H27F2N2O2S3+ — CID 155790097

IUPAC10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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
SMILESCCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4S3(F)F)c3ccc(OC)cc32)s1
InChIInChI=1S/C31H27F2N2O2S3/c1-5-20-9-13-28(38-20)30-24-15-18(36-3)7-11-22(24)26-17-27-23-12-8-19(37-4)16-25(23)31(29-14-10-21(6-2)39-29)35(27)40(32,33)34(26)30/h7-17H,5-6H2,1-4H3/q+1
InChIKeyZDBKQZUGEBTEIS-UHFFFAOYSA-N
MW593.77 g/mol
LogP9.20
Rot. Bonds6

About 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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

10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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 (PubChem CID 155790097) has the molecular formula C31H27F2N2O2S3+ and a molecular weight of 593.77 g/mol. Its IUPAC name is 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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.

Molecular Properties

Compound Name10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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
PubChem CID155790097
Molecular FormulaC31H27F2N2O2S3+
Molecular Weight593.77 g/mol
Exact Mass593.12
IUPAC Name10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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
SMILESCCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4S3(F)F)c3ccc(OC)cc32)s1
InChIInChI=1S/C31H27F2N2O2S3/c1-5-20-9-13-28(38-20)30-24-15-18(36-3)7-11-22(24)26-17-27-23-12-8-19(37-4)16-25(23)31(29-14-10-21(6-2)39-29)35(27)40(32,33)34(26)30/h7-17H,5-6H2,1-4H3/q+1
InChIKeyZDBKQZUGEBTEIS-UHFFFAOYSA-N
XLogP9.20
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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 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-[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
3,6-Dimethoxy-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
CID 124174083
3-Methoxy-6-methyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole
CID 135209421
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
3-[3,3,4,4,5,5-Hexafluoro-2-[6-[4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 139645994
3-[3,3,4,4,5,5-Hexafluoro-2-[6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 139645998
[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-[3,3,4,4,5,5-Hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 173355180
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

Frequently Asked Questions

What is the IUPAC name of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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?
The IUPAC name of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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) is 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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.
What is the SMILES notation for 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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?
The canonical SMILES for 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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 is CCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4S3(F)F)c3ccc(OC)cc32)s1.
What is the InChIKey of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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?
The InChIKey is ZDBKQZUGEBTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N2O2S3/c1-5-20-9-13-28(38-20)30-24-15-18(36-3)7-11-22(24)26-17-27-23-12-8-19(37-4)16-25(23)31(29-14-10-21(6-2)39-29)35(27)40(32,33)34(26)30/h7-17H,5-6H2,1-4H3/q+1.
What are the key properties of 10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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?
10,14-bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-12λ4-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 has a molecular weight of 593.77 g/mol, XLogP of 9.20, 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-12λ4-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 is sourced from PubChem (CID 155790097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).