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

C35H37BN2O2S2 — CID 53342100

IUPAC12,12-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
SMILESCCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4[B-]3(CC)CC)c3ccc(OC)cc32)s1
InChIInChI=1S/C35H37BN2O2S2/c1-7-24-13-17-32(41-24)34-28-19-22(39-5)11-15-26(28)30-21-31-27-16-12-23(40-6)20-29(27)35(33-18-14-25(8-2)42-33)38(31)36(9-3,10-4)37(30)34/h11-21H,7-10H2,1-6H3
InChIKeyYEXBGOTULWLRGY-UHFFFAOYSA-N
MW592.64 g/mol
LogP9.28
Rot. Bonds8

About 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

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 (PubChem CID 53342100) has the molecular formula C35H37BN2O2S2 and a molecular weight of 592.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID53342100
Molecular FormulaC35H37BN2O2S2
Molecular Weight592.64 g/mol
Exact Mass592.24
IUPAC Name12,12-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
SMILESCCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4[B-]3(CC)CC)c3ccc(OC)cc32)s1
InChIInChI=1S/C35H37BN2O2S2/c1-7-24-13-17-32(41-24)34-28-19-22(39-5)11-15-26(28)30-21-31-27-16-12-23(40-6)20-29(27)35(33-18-14-25(8-2)42-33)38(31)36(9-3,10-4)37(30)34/h11-21H,7-10H2,1-6H3
InChIKeyYEXBGOTULWLRGY-UHFFFAOYSA-N
XLogP9.28
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
6-Methoxy-1-(4-methoxyphenyl)-3-thiophen-3-ylisoquinoline
CID 138975067
(2Z,12S,17Z)-2,12-bis(4-methoxyphenyl)-7,7,17,18-tetramethyl-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),8,10,13,15,17,19-decaene
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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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C2=[N+]3C(=Cc4c5ccc(OC)cc5c(-c5ccc(CC)s5)n4[B-]3(CC)CC)c3ccc(OC)cc32)s1.
What is the InChIKey of 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?
The InChIKey is YEXBGOTULWLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BN2O2S2/c1-7-24-13-17-32(41-24)34-28-19-22(39-5)11-15-26(28)30-21-31-27-16-12-23(40-6)20-29(27)35(33-18-14-25(8-2)42-33)38(31)36(9-3,10-4)37(30)34/h11-21H,7-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 592.64 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53342100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).