acridine;7,8,9,10-tetrahydrochrysen-3-amine

C31H26N2 — CID 175372875

IUPACacridine;7,8,9,10-tetrahydrochrysen-3-amine
SMILESNc1ccc2ccc3c4c(ccc3c2c1)CCCC4.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C18H17N.C13H9N/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h5-11H,1-4,19H2;1-9H
InChIKeyZHHUXVHLNVTMQA-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.84
Rot. Bonds

About acridine;7,8,9,10-tetrahydrochrysen-3-amine

acridine;7,8,9,10-tetrahydrochrysen-3-amine (PubChem CID 175372875) has the molecular formula C31H26N2 and a molecular weight of 426.56 g/mol. Its IUPAC name is acridine;7,8,9,10-tetrahydrochrysen-3-amine.

Molecular Properties

Compound Nameacridine;7,8,9,10-tetrahydrochrysen-3-amine
PubChem CID175372875
Molecular FormulaC31H26N2
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Nameacridine;7,8,9,10-tetrahydrochrysen-3-amine
SMILESNc1ccc2ccc3c4c(ccc3c2c1)CCCC4.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C18H17N.C13H9N/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h5-11H,1-4,19H2;1-9H
InChIKeyZHHUXVHLNVTMQA-UHFFFAOYSA-N
XLogP7.84
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acridine;7,8,9,10-tetrahydrochrysen-3-amine?
The IUPAC name of acridine;7,8,9,10-tetrahydrochrysen-3-amine (CID 175372875) is acridine;7,8,9,10-tetrahydrochrysen-3-amine.
What is the SMILES notation for acridine;7,8,9,10-tetrahydrochrysen-3-amine?
The canonical SMILES for acridine;7,8,9,10-tetrahydrochrysen-3-amine is Nc1ccc2ccc3c4c(ccc3c2c1)CCCC4.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;7,8,9,10-tetrahydrochrysen-3-amine?
The InChIKey is ZHHUXVHLNVTMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C13H9N/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h5-11H,1-4,19H2;1-9H.
What are the key properties of acridine;7,8,9,10-tetrahydrochrysen-3-amine?
acridine;7,8,9,10-tetrahydrochrysen-3-amine has a molecular weight of 426.56 g/mol, XLogP of 7.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;7,8,9,10-tetrahydrochrysen-3-amine is sourced from PubChem (CID 175372875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).