1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline

C27H21N — CID 134956864

IUPAC1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline
SMILESC(#Cc1ccc2ccccc2c1-c1nccc2ccccc12)C1=CCCCC1
InChIInChI=1S/C27H21N/c1-2-8-20(9-3-1)14-15-23-17-16-21-10-4-6-12-24(21)26(23)27-25-13-7-5-11-22(25)18-19-28-27/h4-8,10-13,16-19H,1-3,9H2
InChIKeyRUMOOGZMKPEIKH-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.91
Rot. Bonds1

About 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline

1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline (PubChem CID 134956864) has the molecular formula C27H21N and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline
PubChem CID134956864
Molecular FormulaC27H21N
Molecular Weight359.47 g/mol
Exact Mass359.17
IUPAC Name1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline
SMILESC(#Cc1ccc2ccccc2c1-c1nccc2ccccc12)C1=CCCCC1
InChIInChI=1S/C27H21N/c1-2-8-20(9-3-1)14-15-23-17-16-21-10-4-6-12-24(21)26(23)27-25-13-7-5-11-22(25)18-19-28-27/h4-8,10-13,16-19H,1-3,9H2
InChIKeyRUMOOGZMKPEIKH-UHFFFAOYSA-N
XLogP6.91
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 ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
CID 102411203
1-(2-diphenylphosphorylnaphthalen-1-yl)isoquinoline
CID 54170219
carbanide;iridium;1-phenylisoquinoline
CID 166502152
(1R)-1-(1-isoquinolin-1-ylnaphthalen-2-yl)propan-1-ol
CID 134960094
1-[2-[(E)-2-naphthalen-2-ylethenyl]naphthalen-1-yl]isoquinoline
CID 177496631
(Z)-N-[(Z)-2,3-dihydro-1H-phenanthren-4-ylideneamino]-2,3-dihydro-1H-phenanthren-4-imine
CID 6152349
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
N-(1-isoquinolin-1-ylnaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 72724173
2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene
CID 157273854
1-(1-methyl-6,7,8,9-tetrahydrodibenzofuran-4-yl)isoquinoline
CID 170518779
1-(4-ethylphenyl)isoquinoline
CID 58184660
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline (CID 134956864) is 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline is C(#Cc1ccc2ccccc2c1-c1nccc2ccccc12)C1=CCCCC1.
What is the InChIKey of 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline?
The InChIKey is RUMOOGZMKPEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N/c1-2-8-20(9-3-1)14-15-23-17-16-21-10-4-6-12-24(21)26(23)27-25-13-7-5-11-22(25)18-19-28-27/h4-8,10-13,16-19H,1-3,9H2.
What are the key properties of 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline?
1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline has a molecular weight of 359.47 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(cyclohexen-1-yl)ethynyl]naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 134956864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).