(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one

C34H23N3O3 — CID 123278646

IUPAC(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one
SMILES[C-]#[N+]/C(=C1\C(=O)c2cc(-c3ccc(CO)cc3)cnc2-c2ncc(-c3ccc(CO)cc3)cc21)c1ccccc1
InChIInChI=1S/C34H23N3O3/c1-35-31(25-5-3-2-4-6-25)30-28-15-26(23-11-7-21(19-38)8-12-23)17-36-32(28)33-29(34(30)40)16-27(18-37-33)24-13-9-22(20-39)10-14-24/h2-18,38-39H,19-20H2/b31-30-
InChIKeyAYZBHEVWFWYWKM-KTMFPKCZSA-N
MW521.58 g/mol
LogP6.45
Rot. Bonds5

About (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one

(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one (PubChem CID 123278646) has the molecular formula C34H23N3O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one.

Molecular Properties

Compound Name(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one
PubChem CID123278646
Molecular FormulaC34H23N3O3
Molecular Weight521.58 g/mol
Exact Mass521.17
IUPAC Name(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one
SMILES[C-]#[N+]/C(=C1\C(=O)c2cc(-c3ccc(CO)cc3)cnc2-c2ncc(-c3ccc(CO)cc3)cc21)c1ccccc1
InChIInChI=1S/C34H23N3O3/c1-35-31(25-5-3-2-4-6-25)30-28-15-26(23-11-7-21(19-38)8-12-23)17-36-32(28)33-29(34(30)40)16-27(18-37-33)24-13-9-22(20-39)10-14-24/h2-18,38-39H,19-20H2/b31-30-
InChIKeyAYZBHEVWFWYWKM-KTMFPKCZSA-N
XLogP6.45
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
CID 177439145
3-methyl-8-(4-methylphenyl)-1,10-phenanthroline-5,6-dione
CID 118026366
2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
CID 153418731
3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione
CID 121306788
3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one
CID 58758706
[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methanol
CID 71437815
[4-[(4-phenylphenyl)methyl]phenyl]methanol
CID 141147437
[4-(2-methylpyrimidin-5-yl)phenyl]methanol
CID 131552849
5-(hydroxymethyl)-2-phenylpyridin-3-ol
CID 131625184
[4-[2-(2-amino-3-pyridinyl)-6-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171069078
[4-[6-amino-5-[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-3-pyridinyl]phenyl]methanol
CID 24762621
benzoic acid;phenylmethanol
CID 175191007

Frequently Asked Questions

What is the IUPAC name of (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one?
The IUPAC name of (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one (CID 123278646) is (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one.
What is the SMILES notation for (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one?
The canonical SMILES for (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one is [C-]#[N+]/C(=C1\C(=O)c2cc(-c3ccc(CO)cc3)cnc2-c2ncc(-c3ccc(CO)cc3)cc21)c1ccccc1.
What is the InChIKey of (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one?
The InChIKey is AYZBHEVWFWYWKM-KTMFPKCZSA-N. The full InChI is InChI=1S/C34H23N3O3/c1-35-31(25-5-3-2-4-6-25)30-28-15-26(23-11-7-21(19-38)8-12-23)17-36-32(28)33-29(34(30)40)16-27(18-37-33)24-13-9-22(20-39)10-14-24/h2-18,38-39H,19-20H2/b31-30-.
What are the key properties of (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one?
(6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one has a molecular weight of 521.58 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3,8-bis[4-(hydroxymethyl)phenyl]-6-[isocyano(phenyl)methylidene]-1,10-phenanthrolin-5-one is sourced from PubChem (CID 123278646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).