heptacen-1-ol

C30H18O — CID 150633624

IUPACheptacen-1-ol
SMILESOc1cccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc12
InChIInChI=1S/C30H18O/c31-30-7-3-6-20-10-23-13-26-14-24-11-21-8-18-4-1-2-5-19(18)9-22(21)12-25(24)15-27(26)16-28(23)17-29(20)30/h1-17,31H
InChIKeyIYKNPFWYGCNZQU-UHFFFAOYSA-N
MW394.47 g/mol
LogP8.31
Rot. Bonds

About heptacen-1-ol

heptacen-1-ol (PubChem CID 150633624) has the molecular formula C30H18O and a molecular weight of 394.47 g/mol. Its IUPAC name is heptacen-1-ol.

Molecular Properties

Compound Nameheptacen-1-ol
PubChem CID150633624
Molecular FormulaC30H18O
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Nameheptacen-1-ol
SMILESOc1cccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc12
InChIInChI=1S/C30H18O/c31-30-7-3-6-20-10-23-13-26-14-24-11-21-8-18-4-1-2-5-19(18)9-22(21)12-25(24)15-27(26)16-28(23)17-29(20)30/h1-17,31H
InChIKeyIYKNPFWYGCNZQU-UHFFFAOYSA-N
XLogP8.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze heptacen-1-ol 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 heptacen-1-ol?
The IUPAC name of heptacen-1-ol (CID 150633624) is heptacen-1-ol.
What is the SMILES notation for heptacen-1-ol?
The canonical SMILES for heptacen-1-ol is Oc1cccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc12.
What is the InChIKey of heptacen-1-ol?
The InChIKey is IYKNPFWYGCNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O/c31-30-7-3-6-20-10-23-13-26-14-24-11-21-8-18-4-1-2-5-19(18)9-22(21)12-25(24)15-27(26)16-28(23)17-29(20)30/h1-17,31H.
What are the key properties of heptacen-1-ol?
heptacen-1-ol has a molecular weight of 394.47 g/mol, XLogP of 8.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacen-1-ol is sourced from PubChem (CID 150633624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).