1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine

C25H17N3O2 — CID 67574457

IUPAC1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine
SMILES[H]/N=C(\N)N(c1c(O)cc2c3c(cccc13)C=C2)c1c(O)cc2c3c(cccc13)C=C2
InChIInChI=1S/C25H17N3O2/c26-25(27)28(23-17-5-1-3-13-7-9-15(21(13)17)11-19(23)29)24-18-6-2-4-14-8-10-16(22(14)18)12-20(24)30/h1-12,29-30H,(H3,26,27)
InChIKeyZWLPFWWESREQRB-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.40
Rot. Bonds2

About 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine

1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine (PubChem CID 67574457) has the molecular formula C25H17N3O2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine.

Molecular Properties

Compound Name1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine
PubChem CID67574457
Molecular FormulaC25H17N3O2
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine
SMILES[H]/N=C(\N)N(c1c(O)cc2c3c(cccc13)C=C2)c1c(O)cc2c3c(cccc13)C=C2
InChIInChI=1S/C25H17N3O2/c26-25(27)28(23-17-5-1-3-13-7-9-15(21(13)17)11-19(23)29)24-18-6-2-4-14-8-10-16(22(14)18)12-20(24)30/h1-12,29-30H,(H3,26,27)
InChIKeyZWLPFWWESREQRB-UHFFFAOYSA-N
XLogP5.40
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine?
The IUPAC name of 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine (CID 67574457) is 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine.
What is the SMILES notation for 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine?
The canonical SMILES for 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine is [H]/N=C(\N)N(c1c(O)cc2c3c(cccc13)C=C2)c1c(O)cc2c3c(cccc13)C=C2.
What is the InChIKey of 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine?
The InChIKey is ZWLPFWWESREQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O2/c26-25(27)28(23-17-5-1-3-13-7-9-15(21(13)17)11-19(23)29)24-18-6-2-4-14-8-10-16(22(14)18)12-20(24)30/h1-12,29-30H,(H3,26,27).
What are the key properties of 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine?
1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine has a molecular weight of 391.43 g/mol, XLogP of 5.40, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-hydroxyacenaphthylen-5-yl)guanidine is sourced from PubChem (CID 67574457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).