2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine

C27H22N2 — CID 174524521

IUPAC2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine
SMILESNc1ccc2ccc(-c3ccc4c(ccc5c6c(ccc54)CCCC6)c3)nc2c1
InChIInChI=1S/C27H22N2/c28-21-10-5-18-9-14-26(29-27(18)16-21)20-8-11-23-19(15-20)7-13-24-22-4-2-1-3-17(22)6-12-25(23)24/h5-16H,1-4,28H2
InChIKeyWFJQDTVRRABFGB-UHFFFAOYSA-N
MW374.49 g/mol
LogP6.67
Rot. Bonds1

About 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine

2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine (PubChem CID 174524521) has the molecular formula C27H22N2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine.

Molecular Properties

Compound Name2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine
PubChem CID174524521
Molecular FormulaC27H22N2
Molecular Weight374.49 g/mol
Exact Mass374.18
IUPAC Name2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine
SMILESNc1ccc2ccc(-c3ccc4c(ccc5c6c(ccc54)CCCC6)c3)nc2c1
InChIInChI=1S/C27H22N2/c28-21-10-5-18-9-14-26(29-27(18)16-21)20-8-11-23-19(15-20)7-13-24-22-4-2-1-3-17(22)6-12-25(23)24/h5-16H,1-4,28H2
InChIKeyWFJQDTVRRABFGB-UHFFFAOYSA-N
XLogP6.67
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine?
The IUPAC name of 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine (CID 174524521) is 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine.
What is the SMILES notation for 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine?
The canonical SMILES for 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine is Nc1ccc2ccc(-c3ccc4c(ccc5c6c(ccc54)CCCC6)c3)nc2c1.
What is the InChIKey of 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine?
The InChIKey is WFJQDTVRRABFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2/c28-21-10-5-18-9-14-26(29-27(18)16-21)20-8-11-23-19(15-20)7-13-24-22-4-2-1-3-17(22)6-12-25(23)24/h5-16H,1-4,28H2.
What are the key properties of 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine?
2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine has a molecular weight of 374.49 g/mol, XLogP of 6.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8,9,10-tetrahydrochrysen-2-yl)quinolin-7-amine is sourced from PubChem (CID 174524521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).