3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline

C25H23N — CID 123422442

IUPAC3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline
SMILESc1ccc2cc(-c3ccc4c(c3)C3CC5CC6CC4CC65C3)ncc2c1
InChIInChI=1S/C25H23N/c1-2-4-17-14-26-24(10-15(17)3-1)16-5-6-22-18-7-20-11-21-8-19(23(22)9-16)13-25(20,21)12-18/h1-6,9-10,14,18-21H,7-8,11-13H2
InChIKeyLKRMSAICVVDKBV-UHFFFAOYSA-N
MW337.47 g/mol
LogP6.29
Rot. Bonds1

About 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline

3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline (PubChem CID 123422442) has the molecular formula C25H23N and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline.

Molecular Properties

Compound Name3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline
PubChem CID123422442
Molecular FormulaC25H23N
Molecular Weight337.47 g/mol
Exact Mass337.18
IUPAC Name3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline
SMILESc1ccc2cc(-c3ccc4c(c3)C3CC5CC6CC4CC65C3)ncc2c1
InChIInChI=1S/C25H23N/c1-2-4-17-14-26-24(10-15(17)3-1)16-5-6-22-18-7-20-11-21-8-19(23(22)9-16)13-25(20,21)12-18/h1-6,9-10,14,18-21H,7-8,11-13H2
InChIKeyLKRMSAICVVDKBV-UHFFFAOYSA-N
XLogP6.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline with MolForge

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Related Compounds

9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene
CID 129224190
5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 90076820
3-azulen-2-ylisoquinoline
CID 139326489
4-isoquinolin-3-ylphenol;tetrahydrochloride
CID 140752997
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
3-[3-[4-(2-methylpropyl)phenyl]phenyl]isoquinoline
CID 170539197
3-isoquinolin-3-yl-1-methylisoquinoline
CID 145217265
2-naphthalen-2-ylbenzo[f]isoquinoline
CID 59470192
3-(4-isocyanophenyl)isoquinoline
CID 21032993
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256

Frequently Asked Questions

What is the IUPAC name of 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline?
The IUPAC name of 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline (CID 123422442) is 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline.
What is the SMILES notation for 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline?
The canonical SMILES for 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline is c1ccc2cc(-c3ccc4c(c3)C3CC5CC6CC4CC65C3)ncc2c1.
What is the InChIKey of 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline?
The InChIKey is LKRMSAICVVDKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N/c1-2-4-17-14-26-24(10-15(17)3-1)16-5-6-22-18-7-20-11-21-8-19(23(22)9-16)13-25(20,21)12-18/h1-6,9-10,14,18-21H,7-8,11-13H2.
What are the key properties of 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline?
3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline has a molecular weight of 337.47 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)isoquinoline is sourced from PubChem (CID 123422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).