(9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene

C34H34B2N6O6S4-2 — CID 139114658

IUPAC(9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene
SMILESc1csc(-c2ccc([B-]34ON=C5CCCCC5=NO[B-](c5ccc(-c6cccs6)s5)(O/N=C5\CCCCC5=NO3)O/N=C3\CCCC\C3=N/O4)s2)c1
InChIInChI=1S/C34H34B2N6O6S4/c1-2-10-24-23(9-1)37-43-35(33-19-17-31(51-33)29-15-7-21-49-29)45-39-25-11-3-5-13-27(25)41-47-36(44-38-24,34-20-18-32(52-34)30-16-8-22-50-30)48-42-28-14-6-4-12-26(28)40-46-35/h7-8,15-22H,1-6,9-14H2/q-2/b37-23+,38-24+,39-25+,40-26?,41-27?,42-28?
InChIKeyMWWZOADRIWVYDF-WMOXEELGSA-N
MW772.57 g/mol
LogP8.24
Rot. Bonds4

About (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene

(9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene (PubChem CID 139114658) has the molecular formula C34H34B2N6O6S4-2 and a molecular weight of 772.57 g/mol. Its IUPAC name is (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene.

Molecular Properties

Compound Name(9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene
PubChem CID139114658
Molecular FormulaC34H34B2N6O6S4-2
Molecular Weight772.57 g/mol
Exact Mass772.16
IUPAC Name(9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene
SMILESc1csc(-c2ccc([B-]34ON=C5CCCCC5=NO[B-](c5ccc(-c6cccs6)s5)(O/N=C5\CCCCC5=NO3)O/N=C3\CCCC\C3=N/O4)s2)c1
InChIInChI=1S/C34H34B2N6O6S4/c1-2-10-24-23(9-1)37-43-35(33-19-17-31(51-33)29-15-7-21-49-29)45-39-25-11-3-5-13-27(25)41-47-36(44-38-24,34-20-18-32(52-34)30-16-8-22-50-30)48-42-28-14-6-4-12-26(28)40-46-35/h7-8,15-22H,1-6,9-14H2/q-2/b37-23+,38-24+,39-25+,40-26?,41-27?,42-28?
InChIKeyMWWZOADRIWVYDF-WMOXEELGSA-N
XLogP8.24
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.57
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene with MolForge

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Related Compounds

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5-thiophen-2-ylthiophene-2-carbonitrile
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2-methyl-5-thiophen-2-ylthiophene;propane
CID 142257628
tetrakis[2-[dimethyl-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]silyl]ethyl]silane
CID 101345806
carbanide;cobalt(2+);cyclopentane;2-thiophen-2-yl-5-[2,3,4-tris(5-thiophen-2-ylthiophen-2-yl)cyclobutyl]thiophene;hydroiodide
CID 162275359
(1R)-N-methyl-1-(5-thiophen-2-ylthiophen-2-yl)ethanamine
CID 96704192
tris(5-thiophen-2-ylthiophen-2-yl)phosphane
CID 101444105
2,6-bis(5-thiophen-2-ylthiophen-2-yl)pyrazine
CID 59488709
[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
CID 15838027
2-(5-thiophen-2-ylthiophen-2-yl)cyclobutene-1-carbaldehyde
CID 122234024

Frequently Asked Questions

What is the IUPAC name of (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene?
The IUPAC name of (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene (CID 139114658) is (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene.
What is the SMILES notation for (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene?
The canonical SMILES for (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene is c1csc(-c2ccc([B-]34ON=C5CCCCC5=NO[B-](c5ccc(-c6cccs6)s5)(O/N=C5\CCCCC5=NO3)O/N=C3\CCCC\C3=N/O4)s2)c1.
What is the InChIKey of (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene?
The InChIKey is MWWZOADRIWVYDF-WMOXEELGSA-N. The full InChI is InChI=1S/C34H34B2N6O6S4/c1-2-10-24-23(9-1)37-43-35(33-19-17-31(51-33)29-15-7-21-49-29)45-39-25-11-3-5-13-27(25)41-47-36(44-38-24,34-20-18-32(52-34)30-16-8-22-50-30)48-42-28-14-6-4-12-26(28)40-46-35/h7-8,15-22H,1-6,9-14H2/q-2/b37-23+,38-24+,39-25+,40-26?,41-27?,42-28?.
What are the key properties of (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene?
(9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene has a molecular weight of 772.57 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,14E,20E,24E,30E)-1,12-bis(5-thiophen-2-ylthiophen-2-yl)-2,11,13,22,23,32-hexaoxa-3,10,14,21,24,31-hexaza-1,12-diboranuidapentacyclo[10.10.10.04,9.015,20.025,30]dotriaconta-3,9,14,20,24,30-hexaene is sourced from PubChem (CID 139114658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).