7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline

C28H24BrN — CID 10623588

IUPAC7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc2c(c1)CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C28H24BrN/c29-27-17-16-22-18-19-30(21-23(22)20-27)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,20H,18-19,21H2
InChIKeyXHEKPTCFMJEIBV-UHFFFAOYSA-N
MW454.41 g/mol
LogP6.80
Rot. Bonds4

About 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline

7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline (PubChem CID 10623588) has the molecular formula C28H24BrN and a molecular weight of 454.41 g/mol. Its IUPAC name is 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline
PubChem CID10623588
Molecular FormulaC28H24BrN
Molecular Weight454.41 g/mol
Exact Mass453.11
IUPAC Name7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc2c(c1)CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C28H24BrN/c29-27-17-16-22-18-19-30(21-23(22)20-27)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,20H,18-19,21H2
InChIKeyXHEKPTCFMJEIBV-UHFFFAOYSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S,16R)-4,13-dibromo-16,17-dimethyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 122197496
4-Bromo-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 15650258
Cambridge id 5259116
CID 791409
(1R)-N-[(4-bromophenyl)methyl]-N-methyl-1-(1-naphthyl)ethanamine
CID 72708650
(1R)-N-[(3-bromophenyl)methyl]-N-methyl-1-(1-naphthyl)ethanamine
CID 72708721
1-[1-(4-Bromophenyl)cyclohexyl]piperidine
CID 12673464
(R)-5-Bromo-1-methyl-2-tritylisoindoline
CID 53897714
Cambridge id 5267370
CID 1377227
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 22200134
2-benzyl-8-bromo-3,4-dihydro-1H-isoquinoline
CID 21962774
6-Bromo-4-fluoro-2-trityl-1,3-dihydroisoindole
CID 18629364
7-bromo-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 66789019

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline (CID 10623588) is 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline is Brc1ccc2c(c1)CN(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XHEKPTCFMJEIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN/c29-27-17-16-22-18-19-30(21-23(22)20-27)28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,20H,18-19,21H2.
What are the key properties of 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline?
7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline has a molecular weight of 454.41 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-trityl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10623588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).