isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine

C32H26N2 — CID 174572493

IUPACisoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine
SMILESc1ccc2c(c1)cc(-c1ccncc1)c1c3c(ccc12)CCCC3.c1ccc2cnccc2c1
InChIInChI=1S/C23H19N.C9H7N/c1-4-8-20-16(5-1)9-10-21-19-7-3-2-6-18(19)15-22(23(20)21)17-11-13-24-14-12-17;1-2-4-9-7-10-6-5-8(9)3-1/h2-3,6-7,9-15H,1,4-5,8H2;1-7H
InChIKeyQWSLINJGJCSNBJ-UHFFFAOYSA-N
MW438.57 g/mol
LogP8.17
Rot. Bonds1

About isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine

isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine (PubChem CID 174572493) has the molecular formula C32H26N2 and a molecular weight of 438.57 g/mol. Its IUPAC name is isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine.

Molecular Properties

Compound Nameisoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine
PubChem CID174572493
Molecular FormulaC32H26N2
Molecular Weight438.57 g/mol
Exact Mass438.21
IUPAC Nameisoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine
SMILESc1ccc2c(c1)cc(-c1ccncc1)c1c3c(ccc12)CCCC3.c1ccc2cnccc2c1
InChIInChI=1S/C23H19N.C9H7N/c1-4-8-20-16(5-1)9-10-21-19-7-3-2-6-18(19)15-22(23(20)21)17-11-13-24-14-12-17;1-2-4-9-7-10-6-5-8(9)3-1/h2-3,6-7,9-15H,1,4-5,8H2;1-7H
InChIKeyQWSLINJGJCSNBJ-UHFFFAOYSA-N
XLogP8.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 58.17
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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Related Compounds

isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174578990
8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
CID 174631486
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174474969
1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
CID 174697385
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
CID 23622588
pentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),8,11,14,16,18,20-nonaene
CID 90921064
6-(3-isoquinolin-6-ylbenzo[c]phenanthren-8-yl)isoquinoline
CID 121287378
2-methyl-N-(4-phenanthren-9-ylphenyl)-N-phenyl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 174294195
5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
CID 174288208
methane;1,2,3,4-tetrahydrochrysene
CID 174298676

Frequently Asked Questions

What is the IUPAC name of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine?
The IUPAC name of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine (CID 174572493) is isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine.
What is the SMILES notation for isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine?
The canonical SMILES for isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine is c1ccc2c(c1)cc(-c1ccncc1)c1c3c(ccc12)CCCC3.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine?
The InChIKey is QWSLINJGJCSNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N.C9H7N/c1-4-8-20-16(5-1)9-10-21-19-7-3-2-6-18(19)15-22(23(20)21)17-11-13-24-14-12-17;1-2-4-9-7-10-6-5-8(9)3-1/h2-3,6-7,9-15H,1,4-5,8H2;1-7H.
What are the key properties of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine?
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine has a molecular weight of 438.57 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine is sourced from PubChem (CID 174572493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).