1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine

C25H17N3O2 — CID 67554041

IUPAC1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine
SMILES[H]/N=C(\N)N(c1ccc2c3c(cccc13)C=C2O)c1ccc2c3c(cccc13)C=C2O
InChIInChI=1S/C25H17N3O2/c26-25(27)28(19-9-7-17-21(29)11-13-3-1-5-15(19)23(13)17)20-10-8-18-22(30)12-14-4-2-6-16(20)24(14)18/h1-12,29-30H,(H3,26,27)
InChIKeyPHSUKAYYKFWHDT-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.76
Rot. Bonds2

About 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine

1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine (PubChem CID 67554041) has the molecular formula C25H17N3O2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine.

Molecular Properties

Compound Name1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine
PubChem CID67554041
Molecular FormulaC25H17N3O2
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine
SMILES[H]/N=C(\N)N(c1ccc2c3c(cccc13)C=C2O)c1ccc2c3c(cccc13)C=C2O
InChIInChI=1S/C25H17N3O2/c26-25(27)28(19-9-7-17-21(29)11-13-3-1-5-15(19)23(13)17)20-10-8-18-22(30)12-14-4-2-6-16(20)24(14)18/h1-12,29-30H,(H3,26,27)
InChIKeyPHSUKAYYKFWHDT-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
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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Related Compounds

1,2-Bis(1-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine
CID 18751576
1-(1,2-dihydroacenaphthylen-5-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine
CID 18751599
1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine
CID 18751803
1,2-Bis(2-hydroxy-1,2-dihydroacenaphthylen-5-yl)guanidine
CID 18751853
1,2-Bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine
CID 18752292
1,1-Bis(1-hydroxy-1,2-dihydroacenaphthylen-3-yl)guanidine
CID 23207505
1-(1,2-Dihydroacenaphthylen-5-yl)-1-(4-hydroxynaphthalen-1-yl)guanidine
CID 54040287
1,1-Bis(1-hydroxyacenaphthylen-3-yl)guanidine
CID 67554198
1-Acenaphthylen-5-yl-1-(2-hydroxynaphthalen-1-yl)guanidine
CID 67554899
1,1-Bis(4-hydroxyacenaphthylen-5-yl)guanidine
CID 67574457
2-acenaphthylen-5-yl-1-(9-hydroxy-9H-fluoren-2-yl)guanidine
CID 67673064
2-(1-Adamantyl)-1-(2-hydroxyacenaphthylen-3-yl)guanidine
CID 69685464

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine?
The IUPAC name of 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine (CID 67554041) is 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine.
What is the SMILES notation for 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine?
The canonical SMILES for 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine is [H]/N=C(\N)N(c1ccc2c3c(cccc13)C=C2O)c1ccc2c3c(cccc13)C=C2O.
What is the InChIKey of 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine?
The InChIKey is PHSUKAYYKFWHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O2/c26-25(27)28(19-9-7-17-21(29)11-13-3-1-5-15(19)23(13)17)20-10-8-18-22(30)12-14-4-2-6-16(20)24(14)18/h1-12,29-30H,(H3,26,27).
What are the key properties of 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine?
1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine has a molecular weight of 391.43 g/mol, XLogP of 5.76, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-hydroxyacenaphthylen-5-yl)guanidine is sourced from PubChem (CID 67554041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).