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

C28H25N3 — CID 18752087

IUPAC1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1ccc2c(c1)Cc1ccccc1-2)N(C)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C28H25N3/c1-30(22-12-14-24-21(17-22)16-20-6-3-4-9-23(20)24)28(29)31(2)26-15-11-19-8-5-7-18-10-13-25(26)27(18)19/h3-9,11-12,14-15,17,29H,10,13,16H2,1-2H3/b29-28+
InChIKeyXPUFHSCDSMBWCG-ZQHSETAFSA-N
MW403.53 g/mol
LogP6.02
Rot. Bonds2

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

1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine (PubChem CID 18752087) has the molecular formula C28H25N3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine
PubChem CID18752087
Molecular FormulaC28H25N3
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC Name1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1ccc2c(c1)Cc1ccccc1-2)N(C)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C28H25N3/c1-30(22-12-14-24-21(17-22)16-20-6-3-4-9-23(20)24)28(29)31(2)26-15-11-19-8-5-7-18-10-13-25(26)27(18)19/h3-9,11-12,14-15,17,29H,10,13,16H2,1-2H3/b29-28+
InChIKeyXPUFHSCDSMBWCG-ZQHSETAFSA-N
XLogP6.02
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(9H-fluoren-2-yl)-1,3-dimethylguanidine?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine (CID 18752087) is 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine is [H]/N=C(\N(C)c1ccc2c(c1)Cc1ccccc1-2)N(C)c1ccc2cccc3c2c1CC3.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine?
The InChIKey is XPUFHSCDSMBWCG-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H25N3/c1-30(22-12-14-24-21(17-22)16-20-6-3-4-9-23(20)24)28(29)31(2)26-15-11-19-8-5-7-18-10-13-25(26)27(18)19/h3-9,11-12,14-15,17,29H,10,13,16H2,1-2H3/b29-28+.
What are the key properties of 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine?
1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine has a molecular weight of 403.53 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-3-yl)-3-(9H-fluoren-2-yl)-1,3-dimethylguanidine is sourced from PubChem (CID 18752087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).