isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine

C33H28N2 — CID 174462154

IUPACisoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
SMILESCc1cc(C2CCc3c(ccc4c3ccc3ccccc34)C2)ccn1.c1ccc2cnccc2c1
InChIInChI=1S/C24H21N.C9H7N/c1-16-14-19(12-13-25-16)18-7-9-22-20(15-18)8-11-23-21-5-3-2-4-17(21)6-10-24(22)23;1-2-4-9-7-10-6-5-8(9)3-1/h2-6,8,10-14,18H,7,9,15H2,1H3;1-7H
InChIKeyBYNNENXZDRUUEV-UHFFFAOYSA-N
MW452.60 g/mol
LogP8.20
Rot. Bonds1

About isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine

isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine (PubChem CID 174462154) has the molecular formula C33H28N2 and a molecular weight of 452.60 g/mol. Its IUPAC name is isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine.

Molecular Properties

Compound Nameisoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
PubChem CID174462154
Molecular FormulaC33H28N2
Molecular Weight452.60 g/mol
Exact Mass452.23
IUPAC Nameisoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
SMILESCc1cc(C2CCc3c(ccc4c3ccc3ccccc34)C2)ccn1.c1ccc2cnccc2c1
InChIInChI=1S/C24H21N.C9H7N/c1-16-14-19(12-13-25-16)18-7-9-22-20(15-18)8-11-23-21-5-3-2-4-17(21)6-10-24(22)23;1-2-4-9-7-10-6-5-8(9)3-1/h2-6,8,10-14,18H,7,9,15H2,1H3;1-7H
InChIKeyBYNNENXZDRUUEV-UHFFFAOYSA-N
XLogP8.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine?
The IUPAC name of isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine (CID 174462154) is isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine.
What is the SMILES notation for isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine?
The canonical SMILES for isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine is Cc1cc(C2CCc3c(ccc4c3ccc3ccccc34)C2)ccn1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine?
The InChIKey is BYNNENXZDRUUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N.C9H7N/c1-16-14-19(12-13-25-16)18-7-9-22-20(15-18)8-11-23-21-5-3-2-4-17(21)6-10-24(22)23;1-2-4-9-7-10-6-5-8(9)3-1/h2-6,8,10-14,18H,7,9,15H2,1H3;1-7H.
What are the key properties of isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine?
isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine has a molecular weight of 452.60 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine is sourced from PubChem (CID 174462154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).