quinoline;1,2,3,4-tetrahydrochrysen-6-ol

C36H30N2O — CID 175313844

IUPACquinoline;1,2,3,4-tetrahydrochrysen-6-ol
SMILESOc1cc2c3c(ccc2c2ccccc12)CCCC3.c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C18H16O.2C9H7N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18;2*1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-11,19H,1-2,5-6H2;2*1-7H
InChIKeyUAIDYGSJUXISMK-UHFFFAOYSA-N
MW506.65 g/mol
LogP9.05
Rot. Bonds

About quinoline;1,2,3,4-tetrahydrochrysen-6-ol

quinoline;1,2,3,4-tetrahydrochrysen-6-ol (PubChem CID 175313844) has the molecular formula C36H30N2O and a molecular weight of 506.65 g/mol. Its IUPAC name is quinoline;1,2,3,4-tetrahydrochrysen-6-ol.

Molecular Properties

Compound Namequinoline;1,2,3,4-tetrahydrochrysen-6-ol
PubChem CID175313844
Molecular FormulaC36H30N2O
Molecular Weight506.65 g/mol
Exact Mass506.24
IUPAC Namequinoline;1,2,3,4-tetrahydrochrysen-6-ol
SMILESOc1cc2c3c(ccc2c2ccccc12)CCCC3.c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C18H16O.2C9H7N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18;2*1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-11,19H,1-2,5-6H2;2*1-7H
InChIKeyUAIDYGSJUXISMK-UHFFFAOYSA-N
XLogP9.05
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinoline;1,2,3,4-tetrahydrochrysen-6-ol?
The IUPAC name of quinoline;1,2,3,4-tetrahydrochrysen-6-ol (CID 175313844) is quinoline;1,2,3,4-tetrahydrochrysen-6-ol.
What is the SMILES notation for quinoline;1,2,3,4-tetrahydrochrysen-6-ol?
The canonical SMILES for quinoline;1,2,3,4-tetrahydrochrysen-6-ol is Oc1cc2c3c(ccc2c2ccccc12)CCCC3.c1ccc2ncccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of quinoline;1,2,3,4-tetrahydrochrysen-6-ol?
The InChIKey is UAIDYGSJUXISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O.2C9H7N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18;2*1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-11,19H,1-2,5-6H2;2*1-7H.
What are the key properties of quinoline;1,2,3,4-tetrahydrochrysen-6-ol?
quinoline;1,2,3,4-tetrahydrochrysen-6-ol has a molecular weight of 506.65 g/mol, XLogP of 9.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline;1,2,3,4-tetrahydrochrysen-6-ol is sourced from PubChem (CID 175313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).