2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C27H18F2N2O2P2S — CID 170174413

IUPAC2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1c(F)c(-c2nc3sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3n2C)c(F)c(P)c1P
InChIInChI=1S/C27H18F2N2O2P2S/c1-11-20(28)19(21(29)25(35)24(11)34)26-30-27-18(31(26)2)10-14(36-27)9-17-22(32)15-7-12-5-3-4-6-13(12)8-16(15)23(17)33/h3-10H,34-35H2,1-2H3
InChIKeyVIDCYCRHXXLKKR-UHFFFAOYSA-N
MW534.46 g/mol
LogP5.51
Rot. Bonds2

About 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170174413) has the molecular formula C27H18F2N2O2P2S and a molecular weight of 534.46 g/mol. Its IUPAC name is 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID170174413
Molecular FormulaC27H18F2N2O2P2S
Molecular Weight534.46 g/mol
Exact Mass534.05
IUPAC Name2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1c(F)c(-c2nc3sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3n2C)c(F)c(P)c1P
InChIInChI=1S/C27H18F2N2O2P2S/c1-11-20(28)19(21(29)25(35)24(11)34)26-30-27-18(31(26)2)10-14(36-27)9-17-22(32)15-7-12-5-3-4-6-13(12)8-16(15)23(17)33/h3-10H,34-35H2,1-2H3
InChIKeyVIDCYCRHXXLKKR-UHFFFAOYSA-N
XLogP5.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170174413) is 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1c(F)c(-c2nc3sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3n2C)c(F)c(P)c1P.
What is the InChIKey of 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is VIDCYCRHXXLKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O2P2S/c1-11-20(28)19(21(29)25(35)24(11)34)26-30-27-18(31(26)2)10-14(36-27)9-17-22(32)15-7-12-5-3-4-6-13(12)8-16(15)23(17)33/h3-10H,34-35H2,1-2H3.
What are the key properties of 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 534.46 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,6-difluoro-3-methyl-4,5-bis(phosphanyl)phenyl]-1-methylthieno[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170174413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).