11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene

C50H40BFN2S7 — CID 163573408

IUPAC11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
SMILESCC1=CCC(C2=C3C=C(c4ccc(C5=CC=CCC5)s4)C(c4ccc(C5CC=CS5)s4)N3B(F)n3c2cc(-c2ccc(-c4cccs4)s2)c3-c2ccc(-c3cccs3)s2)CC1
InChIInChI=1S/C50H40BFN2S7/c1-30-13-15-32(16-14-30)48-35-28-33(38-18-17-37(58-38)31-8-3-2-4-9-31)49(46-23-21-44(60-46)41-11-6-26-56-41)53(35)51(52)54-36(48)29-34(39-19-20-43(59-39)40-10-5-25-55-40)50(54)47-24-22-45(61-47)42-12-7-27-57-42/h2-3,5-8,10,12-13,17-29,32,41,49H,4,9,11,14-16H2,1H3
InChIKeyGBIQXZWWGZMSAN-UHFFFAOYSA-N
MW923.16 g/mol
LogP17.36
Rot. Bonds9

About 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene

11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene (PubChem CID 163573408) has the molecular formula C50H40BFN2S7 and a molecular weight of 923.16 g/mol. Its IUPAC name is 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene.

Molecular Properties

Compound Name11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
PubChem CID163573408
Molecular FormulaC50H40BFN2S7
Molecular Weight923.16 g/mol
Exact Mass922.13
IUPAC Name11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
SMILESCC1=CCC(C2=C3C=C(c4ccc(C5=CC=CCC5)s4)C(c4ccc(C5CC=CS5)s4)N3B(F)n3c2cc(-c2ccc(-c4cccs4)s2)c3-c2ccc(-c3cccs3)s2)CC1
InChIInChI=1S/C50H40BFN2S7/c1-30-13-15-32(16-14-30)48-35-28-33(38-18-17-37(58-38)31-8-3-2-4-9-31)49(46-23-21-44(60-46)41-11-6-26-56-41)53(35)51(52)54-36(48)29-34(39-19-20-43(59-39)40-10-5-25-55-40)50(54)47-24-22-45(61-47)42-12-7-27-57-42/h2-3,5-8,10,12-13,17-29,32,41,49H,4,9,11,14-16H2,1H3
InChIKeyGBIQXZWWGZMSAN-UHFFFAOYSA-N
XLogP17.36
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.16
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene with MolForge

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Related Compounds

2-(2,3-dihydrothiophen-2-yl)-5-thiophen-2-ylthiophene
CID 123291571
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CID 122234023
2-(2,3-dihydrothiophen-2-yl)-5-thiophen-2-ylthieno[3,2-b]thiophene
CID 70903705
3-methyl-2-[5-[5-(3-methyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophene
CID 59476051
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2,3-dimethyl-5,8-bis(5-thiophen-2-ylthiophen-2-yl)quinoxaline
CID 101404191
triethoxy-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]silane
CID 59664325
2-[(Z)-prop-1-enyl]-5-thiophen-2-ylthiophene
CID 67628912
2-prop-1-enyl-5-thiophen-2-ylthiophene
CID 54395841
2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene
CID 90464303
2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 89360166
2-(2-ethyl-3-methylphenyl)-5-thiophen-2-ylthiophene
CID 141257893

Frequently Asked Questions

What is the IUPAC name of 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
The IUPAC name of 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene (CID 163573408) is 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene.
What is the SMILES notation for 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
The canonical SMILES for 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene is CC1=CCC(C2=C3C=C(c4ccc(C5=CC=CCC5)s4)C(c4ccc(C5CC=CS5)s4)N3B(F)n3c2cc(-c2ccc(-c4cccs4)s2)c3-c2ccc(-c3cccs3)s2)CC1.
What is the InChIKey of 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
The InChIKey is GBIQXZWWGZMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40BFN2S7/c1-30-13-15-32(16-14-30)48-35-28-33(38-18-17-37(58-38)31-8-3-2-4-9-31)49(46-23-21-44(60-46)41-11-6-26-56-41)53(35)51(52)54-36(48)29-34(39-19-20-43(59-39)40-10-5-25-55-40)50(54)47-24-22-45(61-47)42-12-7-27-57-42/h2-3,5-8,10,12-13,17-29,32,41,49H,4,9,11,14-16H2,1H3.
What are the key properties of 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene?
11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene has a molecular weight of 923.16 g/mol, XLogP of 17.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-cyclohexa-1,3-dien-1-ylthiophen-2-yl)-12-[5-(2,3-dihydrothiophen-2-yl)thiophen-2-yl]-2-fluoro-8-(4-methylcyclohex-3-en-1-yl)-4,5-bis(5-thiophen-2-ylthiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene is sourced from PubChem (CID 163573408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).