1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline

C30H25N — CID 10046502

IUPAC1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline
SMILESC#CC1c2ccccc2CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25N/c1-2-29-28-21-13-12-14-24(28)22-23-31(29)30(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h1,3-21,29H,22-23H2
InChIKeyOBDRIPPLRODLGO-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.21
Rot. Bonds4

About 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline

1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline (PubChem CID 10046502) has the molecular formula C30H25N and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline
PubChem CID10046502
Molecular FormulaC30H25N
Molecular Weight399.54 g/mol
Exact Mass399.20
IUPAC Name1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline
SMILESC#CC1c2ccccc2CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25N/c1-2-29-28-21-13-12-14-24(28)22-23-31(29)30(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h1,3-21,29H,22-23H2
InChIKeyOBDRIPPLRODLGO-UHFFFAOYSA-N
XLogP6.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 56588985
(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 139081239
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930
2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105531
(1R)-2-(4-bromophenyl)-1-ethynyl-1,3-dihydroisoindole
CID 134966268
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
CID 158171713
2-[4-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105727
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69194422

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline (CID 10046502) is 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline is C#CC1c2ccccc2CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OBDRIPPLRODLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N/c1-2-29-28-21-13-12-14-24(28)22-23-31(29)30(25-15-6-3-7-16-25,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h1,3-21,29H,22-23H2.
What are the key properties of 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline?
1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline has a molecular weight of 399.54 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-trityl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10046502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).