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

C35H27F2N3O2P2 — CID 170174359

IUPAC2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cccc(C)c1-n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2c1nc(-c1c(P)c(C)c(F)c(F)c1P)n2C
InChIInChI=1S/C35H27F2N3O2P2/c1-16-8-7-9-17(2)29(16)40-21(14-24-30(41)22-12-19-10-5-6-11-20(19)13-23(22)31(24)42)15-25-34(40)38-35(39(25)4)26-32(43)18(3)27(36)28(37)33(26)44/h5-15H,43-44H2,1-4H3
InChIKeyTVMFINSNMWRJRC-UHFFFAOYSA-N
MW621.56 g/mol
LogP6.85
Rot. Bonds3

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

2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170174359) has the molecular formula C35H27F2N3O2P2 and a molecular weight of 621.56 g/mol. Its IUPAC name is 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID170174359
Molecular FormulaC35H27F2N3O2P2
Molecular Weight621.56 g/mol
Exact Mass621.15
IUPAC Name2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cccc(C)c1-n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2c1nc(-c1c(P)c(C)c(F)c(F)c1P)n2C
InChIInChI=1S/C35H27F2N3O2P2/c1-16-8-7-9-17(2)29(16)40-21(14-24-30(41)22-12-19-10-5-6-11-20(19)13-23(22)31(24)42)15-25-34(40)38-35(39(25)4)26-32(43)18(3)27(36)28(37)33(26)44/h5-15H,43-44H2,1-4H3
InChIKeyTVMFINSNMWRJRC-UHFFFAOYSA-N
XLogP6.85
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 56.85
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-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170174359) is 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cccc(C)c1-n1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2c1nc(-c1c(P)c(C)c(F)c(F)c1P)n2C.
What is the InChIKey of 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is TVMFINSNMWRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2N3O2P2/c1-16-8-7-9-17(2)29(16)40-21(14-24-30(41)22-12-19-10-5-6-11-20(19)13-23(22)31(24)42)15-25-34(40)38-35(39(25)4)26-32(43)18(3)27(36)28(37)33(26)44/h5-15H,43-44H2,1-4H3.
What are the key properties of 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 621.56 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,4-difluoro-5-methyl-2,6-bis(phosphanyl)phenyl]-4-(2,6-dimethylphenyl)-1-methylpyrrolo[2,3-d]imidazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).