hexahelicene-3,14-diamine

C26H18N2 — CID 102491196

IUPAChexahelicene-3,14-diamine
SMILESNc1ccc2c(ccc3ccc4ccc5ccc6cc(N)ccc6c5c4c32)c1
InChIInChI=1S/C26H18N2/c27-20-9-11-22-18(13-20)7-5-15-1-3-17-4-2-16-6-8-19-14-21(28)10-12-23(19)25(16)26(17)24(15)22/h1-14H,27-28H2
InChIKeyJKNZEPXDNAAYFF-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.62
Rot. Bonds

About hexahelicene-3,14-diamine

hexahelicene-3,14-diamine (PubChem CID 102491196) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is hexahelicene-3,14-diamine.

Molecular Properties

Compound Namehexahelicene-3,14-diamine
PubChem CID102491196
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Namehexahelicene-3,14-diamine
SMILESNc1ccc2c(ccc3ccc4ccc5ccc6cc(N)ccc6c5c4c32)c1
InChIInChI=1S/C26H18N2/c27-20-9-11-22-18(13-20)7-5-15-1-3-17-4-2-16-6-8-19-14-21(28)10-12-23(19)25(16)26(17)24(15)22/h1-14H,27-28H2
InChIKeyJKNZEPXDNAAYFF-UHFFFAOYSA-N
XLogP6.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze hexahelicene-3,14-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexahelicene-3,14-diamine?
The IUPAC name of hexahelicene-3,14-diamine (CID 102491196) is hexahelicene-3,14-diamine.
What is the SMILES notation for hexahelicene-3,14-diamine?
The canonical SMILES for hexahelicene-3,14-diamine is Nc1ccc2c(ccc3ccc4ccc5ccc6cc(N)ccc6c5c4c32)c1.
What is the InChIKey of hexahelicene-3,14-diamine?
The InChIKey is JKNZEPXDNAAYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2/c27-20-9-11-22-18(13-20)7-5-15-1-3-17-4-2-16-6-8-19-14-21(28)10-12-23(19)25(16)26(17)24(15)22/h1-14H,27-28H2.
What are the key properties of hexahelicene-3,14-diamine?
hexahelicene-3,14-diamine has a molecular weight of 358.44 g/mol, XLogP of 6.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexahelicene-3,14-diamine is sourced from PubChem (CID 102491196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).