3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C46H31N3O2S — CID 138393258

IUPAC3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1ccc(C=C2c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)s1)C(=O)O
InChIInChI=1S/C46H31N3O2S/c47-31-32(46(50)51)27-39-23-24-40(52-39)30-45-43-28-37(48(33-13-5-1-6-14-33)34-15-7-2-8-16-34)21-25-41(43)42-26-22-38(29-44(42)45)49(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H,(H,50,51)
InChIKeyADTLNZQWSYILBK-UHFFFAOYSA-N
MW689.84 g/mol
LogP12.25
Rot. Bonds9

About 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 138393258) has the molecular formula C46H31N3O2S and a molecular weight of 689.84 g/mol. Its IUPAC name is 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID138393258
Molecular FormulaC46H31N3O2S
Molecular Weight689.84 g/mol
Exact Mass689.21
IUPAC Name3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1ccc(C=C2c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)s1)C(=O)O
InChIInChI=1S/C46H31N3O2S/c47-31-32(46(50)51)27-39-23-24-40(52-39)30-45-43-28-37(48(33-13-5-1-6-14-33)34-15-7-2-8-16-34)21-25-41(43)42-26-22-38(29-44(42)45)49(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H,(H,50,51)
InChIKeyADTLNZQWSYILBK-UHFFFAOYSA-N
XLogP12.25
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 138393258) is 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1ccc(C=C2c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc32)s1)C(=O)O.
What is the InChIKey of 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is ADTLNZQWSYILBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O2S/c47-31-32(46(50)51)27-39-23-24-40(52-39)30-45-43-28-37(48(33-13-5-1-6-14-33)34-15-7-2-8-16-34)21-25-41(43)42-26-22-38(29-44(42)45)49(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30H,(H,50,51).
What are the key properties of 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 689.84 g/mol, XLogP of 12.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2,7-bis(N-phenylanilino)fluoren-9-ylidene]methyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 138393258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).