[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

C67H79BF2N2O2S2 — CID 164756174

IUPAC[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
SMILESCCCCC1(CCCC)CC(C)(C)c2c1cc1c(c2-c2ccc(C3=C4c5ccc(OC)cc5C(c5ccc(C)s5)=[N+]4[B-](F)(F)n4c3c3ccc(CO)cc3c4-c3ccc(C)s3)cc2)C(C)(C)CC1(CCCC)CCCC
InChIInChI=1S/C67H79BF2N2O2S2/c1-12-16-32-66(33-17-13-2)40-64(7,8)58-52(66)38-53-59(65(9,10)41-67(53,34-18-14-3)35-19-15-4)56(58)45-23-25-46(26-24-45)57-62-48-28-22-44(39-73)36-50(48)60(54-30-20-42(5)75-54)71(62)68(69,70)72-61(55-31-21-43(6)76-55)51-37-47(74-11)27-29-49(51)63(57)72/h20-31,36-38,73H,12-19,32-35,39-41H2,1-11H3
InChIKeyLEDXWFLAUIFMRP-UHFFFAOYSA-N
MW1057.32 g/mol
LogP18.83
Rot. Bonds18

About [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

[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 (PubChem CID 164756174) has the molecular formula C67H79BF2N2O2S2 and a molecular weight of 1057.32 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164756174
Molecular FormulaC67H79BF2N2O2S2
Molecular Weight1057.32 g/mol
Exact Mass1056.56
IUPAC Name[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
SMILESCCCCC1(CCCC)CC(C)(C)c2c1cc1c(c2-c2ccc(C3=C4c5ccc(OC)cc5C(c5ccc(C)s5)=[N+]4[B-](F)(F)n4c3c3ccc(CO)cc3c4-c3ccc(C)s3)cc2)C(C)(C)CC1(CCCC)CCCC
InChIInChI=1S/C67H79BF2N2O2S2/c1-12-16-32-66(33-17-13-2)40-64(7,8)58-52(66)38-53-59(65(9,10)41-67(53,34-18-14-3)35-19-15-4)56(58)45-23-25-46(26-24-45)57-62-48-28-22-44(39-73)36-50(48)60(54-30-20-42(5)75-54)71(62)68(69,70)72-61(55-31-21-43(6)76-55)51-37-47(74-11)27-29-49(51)63(57)72/h20-31,36-38,73H,12-19,32-35,39-41H2,1-11H3
InChIKeyLEDXWFLAUIFMRP-UHFFFAOYSA-N
XLogP18.83
TPSA37.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.32
LogP ≤ 518.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 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
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
12,12-Bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-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 101449329
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC1(CCCC)CC(C)(C)c2c1cc1c(c2-c2ccc(C3=C4c5ccc(OC)cc5C(c5ccc(C)s5)=[N+]4[B-](F)(F)n4c3c3ccc(CO)cc3c4-c3ccc(C)s3)cc2)C(C)(C)CC1(CCCC)CCCC.
What is the InChIKey of [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?
The InChIKey is LEDXWFLAUIFMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79BF2N2O2S2/c1-12-16-32-66(33-17-13-2)40-64(7,8)58-52(66)38-53-59(65(9,10)41-67(53,34-18-14-3)35-19-15-4)56(58)45-23-25-46(26-24-45)57-62-48-28-22-44(39-73)36-50(48)60(54-30-20-42(5)75-54)71(62)68(69,70)72-61(55-31-21-43(6)76-55)51-37-47(74-11)27-29-49(51)63(57)72/h20-31,36-38,73H,12-19,32-35,39-41H2,1-11H3.
What are the key properties of [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?
[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 has a molecular weight of 1057.32 g/mol, XLogP of 18.83, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164756174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).