12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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

C29H23BF2N2OS2 — CID 165074280

IUPAC12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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
SMILESCOc1ccc2c3n(c(-c4ccc(C)s4)c2c1)[B-](F)(F)[N+]1=C(c2ccc(C)s2)c2cc(C)ccc2C1=C3
InChIInChI=1S/C29H23BF2N2OS2/c1-16-5-9-20-22(13-16)28(26-11-6-17(2)36-26)33-24(20)15-25-21-10-8-19(35-4)14-23(21)29(34(25)30(33,31)32)27-12-7-18(3)37-27/h5-15H,1-4H3
InChIKeyXZGJFYISLDUTGJ-UHFFFAOYSA-N
MW528.46 g/mol
LogP7.96
Rot. Bonds3

About 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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

12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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 (PubChem CID 165074280) has the molecular formula C29H23BF2N2OS2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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.

Molecular Properties

Compound Name12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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
PubChem CID165074280
Molecular FormulaC29H23BF2N2OS2
Molecular Weight528.46 g/mol
Exact Mass528.13
IUPAC Name12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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
SMILESCOc1ccc2c3n(c(-c4ccc(C)s4)c2c1)[B-](F)(F)[N+]1=C(c2ccc(C)s2)c2cc(C)ccc2C1=C3
InChIInChI=1S/C29H23BF2N2OS2/c1-16-5-9-20-22(13-16)28(26-11-6-17(2)36-26)33-24(20)15-25-21-10-8-19(35-4)14-23(21)29(34(25)30(33,31)32)27-12-7-18(3)37-27/h5-15H,1-4H3
InChIKeyXZGJFYISLDUTGJ-UHFFFAOYSA-N
XLogP7.96
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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 with MolForge

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Related Compounds

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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
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[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
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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
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[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
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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
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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

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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?
The IUPAC name of 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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 165074280) is 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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.
What is the SMILES notation for 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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?
The canonical SMILES for 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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 is COc1ccc2c3n(c(-c4ccc(C)s4)c2c1)[B-](F)(F)[N+]1=C(c2ccc(C)s2)c2cc(C)ccc2C1=C3.
What is the InChIKey of 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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?
The InChIKey is XZGJFYISLDUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BF2N2OS2/c1-16-5-9-20-22(13-16)28(26-11-6-17(2)36-26)33-24(20)15-25-21-10-8-19(35-4)14-23(21)29(34(25)30(33,31)32)27-12-7-18(3)37-27/h5-15H,1-4H3.
What are the key properties of 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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?
12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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 has a molecular weight of 528.46 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-17-methoxy-7-methyl-10,14-bis(5-methylthiophen-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 is sourced from PubChem (CID 165074280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).