1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine

C28H25N3O — CID 18751803

IUPAC1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1ccc2c(c1)C(O)c1ccccc1-2)N(C)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C28H25N3O/c1-30(19-12-14-21-20-8-3-4-9-22(20)27(32)24(21)16-19)28(29)31(2)25-15-11-18-7-5-6-17-10-13-23(25)26(17)18/h3-9,11-12,14-16,27,29,32H,10,13H2,1-2H3/b29-28+
InChIKeyKHNWREOEJXZNCO-ZQHSETAFSA-N
MW419.53 g/mol
LogP5.51
Rot. Bonds2

About 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine

1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine (PubChem CID 18751803) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine
PubChem CID18751803
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1ccc2c(c1)C(O)c1ccccc1-2)N(C)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C28H25N3O/c1-30(19-12-14-21-20-8-3-4-9-22(20)27(32)24(21)16-19)28(29)31(2)25-15-11-18-7-5-6-17-10-13-23(25)26(17)18/h3-9,11-12,14-16,27,29,32H,10,13H2,1-2H3/b29-28+
InChIKeyKHNWREOEJXZNCO-ZQHSETAFSA-N
XLogP5.51
TPSA50.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine (CID 18751803) is 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine is [H]/N=C(\N(C)c1ccc2c(c1)C(O)c1ccccc1-2)N(C)c1ccc2cccc3c2c1CC3.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine?
The InChIKey is KHNWREOEJXZNCO-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H25N3O/c1-30(19-12-14-21-20-8-3-4-9-22(20)27(32)24(21)16-19)28(29)31(2)25-15-11-18-7-5-6-17-10-13-23(25)26(17)18/h3-9,11-12,14-16,27,29,32H,10,13H2,1-2H3/b29-28+.
What are the key properties of 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine?
1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine has a molecular weight of 419.53 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9-hydroxy-9H-fluoren-2-yl)-1,3-dimethylguanidine is sourced from PubChem (CID 18751803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).