2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline

C27H21N — CID 174315423

IUPAC2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline
SMILESc1ccc2nc(C3CCCc4ccc5c(ccc6ccccc65)c43)ccc2c1
InChIInChI=1S/C27H21N/c1-3-9-21-18(6-1)12-16-23-22(21)15-13-20-8-5-10-24(27(20)23)26-17-14-19-7-2-4-11-25(19)28-26/h1-4,6-7,9,11-17,24H,5,8,10H2
InChIKeyBXRDQKWJYIXHKI-UHFFFAOYSA-N
MW359.47 g/mol
LogP7.01
Rot. Bonds1

About 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline

2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline (PubChem CID 174315423) has the molecular formula C27H21N and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline
PubChem CID174315423
Molecular FormulaC27H21N
Molecular Weight359.47 g/mol
Exact Mass359.17
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline
SMILESc1ccc2nc(C3CCCc4ccc5c(ccc6ccccc65)c43)ccc2c1
InChIInChI=1S/C27H21N/c1-3-9-21-18(6-1)12-16-23-22(21)15-13-20-8-5-10-24(27(20)23)26-17-14-19-7-2-4-11-25(19)28-26/h1-4,6-7,9,11-17,24H,5,8,10H2
InChIKeyBXRDQKWJYIXHKI-UHFFFAOYSA-N
XLogP7.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline (CID 174315423) is 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline is c1ccc2nc(C3CCCc4ccc5c(ccc6ccccc65)c43)ccc2c1.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline?
The InChIKey is BXRDQKWJYIXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N/c1-3-9-21-18(6-1)12-16-23-22(21)15-13-20-8-5-10-24(27(20)23)26-17-14-19-7-2-4-11-25(19)28-26/h1-4,6-7,9,11-17,24H,5,8,10H2.
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline?
2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline has a molecular weight of 359.47 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline is sourced from PubChem (CID 174315423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).