difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane

C26H19BF2N2OS — CID 102440802

IUPACdifluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc2c(c1)CCC1=C/C(=C\c3cc4sc(-c5ccccc5)cc4n3B(F)F)N=C12
InChIInChI=1S/C26H19BF2N2OS/c1-32-21-9-10-22-17(12-21)7-8-18-11-19(30-26(18)22)13-20-14-25-23(31(20)27(28)29)15-24(33-25)16-5-3-2-4-6-16/h2-6,9-15H,7-8H2,1H3/b19-13+
InChIKeyCCZNHOQJSUTQGQ-CPNJWEJPSA-N
MW456.33 g/mol
LogP6.87
Rot. Bonds4

About difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane

difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 102440802) has the molecular formula C26H19BF2N2OS and a molecular weight of 456.33 g/mol. Its IUPAC name is difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane
PubChem CID102440802
Molecular FormulaC26H19BF2N2OS
Molecular Weight456.33 g/mol
Exact Mass456.13
IUPAC Namedifluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc2c(c1)CCC1=C/C(=C\c3cc4sc(-c5ccccc5)cc4n3B(F)F)N=C12
InChIInChI=1S/C26H19BF2N2OS/c1-32-21-9-10-22-17(12-21)7-8-18-11-19(30-26(18)22)13-20-14-25-23(31(20)27(28)29)15-24(33-25)16-5-3-2-4-6-16/h2-6,9-15H,7-8H2,1H3/b19-13+
InChIKeyCCZNHOQJSUTQGQ-CPNJWEJPSA-N
XLogP6.87
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane (CID 102440802) is difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane.
What is the SMILES notation for difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane is COc1ccc2c(c1)CCC1=C/C(=C\c3cc4sc(-c5ccccc5)cc4n3B(F)F)N=C12.
What is the InChIKey of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is CCZNHOQJSUTQGQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H19BF2N2OS/c1-32-21-9-10-22-17(12-21)7-8-18-11-19(30-26(18)22)13-20-14-25-23(31(20)27(28)29)15-24(33-25)16-5-3-2-4-6-16/h2-6,9-15H,7-8H2,1H3/b19-13+.
What are the key properties of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 456.33 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]-2-phenylthieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 102440802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).