cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine

C24H27N — CID 175305298

IUPACcyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine
SMILESC1=CCCC=C1.Nc1cccc2c1CCc1c-2ccc2c1CCCC2
InChIInChI=1S/C18H19N.C6H8/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-6-5-3-1/h3,6-9H,1-2,4-5,10-11,19H2;1-4H,5-6H2
InChIKeyFBRTYNJBBQCYOM-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.81
Rot. Bonds

About cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine

cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine (PubChem CID 175305298) has the molecular formula C24H27N and a molecular weight of 329.49 g/mol. Its IUPAC name is cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine.

Molecular Properties

Compound Namecyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine
PubChem CID175305298
Molecular FormulaC24H27N
Molecular Weight329.49 g/mol
Exact Mass329.21
IUPAC Namecyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine
SMILESC1=CCCC=C1.Nc1cccc2c1CCc1c-2ccc2c1CCCC2
InChIInChI=1S/C18H19N.C6H8/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-6-5-3-1/h3,6-9H,1-2,4-5,10-11,19H2;1-4H,5-6H2
InChIKeyFBRTYNJBBQCYOM-UHFFFAOYSA-N
XLogP5.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine?
The IUPAC name of cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine (CID 175305298) is cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine.
What is the SMILES notation for cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine?
The canonical SMILES for cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine is C1=CCCC=C1.Nc1cccc2c1CCc1c-2ccc2c1CCCC2.
What is the InChIKey of cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine?
The InChIKey is FBRTYNJBBQCYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.C6H8/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-6-5-3-1/h3,6-9H,1-2,4-5,10-11,19H2;1-4H,5-6H2.
What are the key properties of cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine?
cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine has a molecular weight of 329.49 g/mol, XLogP of 5.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;7,8,9,10,11,12-hexahydrochrysen-1-amine is sourced from PubChem (CID 175305298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).