11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C31H24BrN3O — CID 147091273

IUPAC11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(C)cc2)n2c3ccncc3c3ccc(Br)nc32)cc1
InChIInChI=1S/C31H24BrN3O/c1-21-8-10-23(11-9-21)31(22-6-4-3-5-7-22,24-12-14-25(36-2)15-13-24)35-28-18-19-33-20-27(28)26-16-17-29(32)34-30(26)35/h3-20H,1-2H3
InChIKeyBIWAKNBISJFAGC-UHFFFAOYSA-N
MW534.46 g/mol
LogP7.50
Rot. Bonds5

About 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 147091273) has the molecular formula C31H24BrN3O and a molecular weight of 534.46 g/mol. Its IUPAC name is 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID147091273
Molecular FormulaC31H24BrN3O
Molecular Weight534.46 g/mol
Exact Mass533.11
IUPAC Name11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(C)cc2)n2c3ccncc3c3ccc(Br)nc32)cc1
InChIInChI=1S/C31H24BrN3O/c1-21-8-10-23(11-9-21)31(22-6-4-3-5-7-22,24-12-14-25(36-2)15-13-24)35-28-18-19-33-20-27(28)26-16-17-29(32)34-30(26)35/h3-20H,1-2H3
InChIKeyBIWAKNBISJFAGC-UHFFFAOYSA-N
XLogP7.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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9-(4-methoxyphenyl)-23-(4-methylphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
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Frequently Asked Questions

What is the IUPAC name of 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 147091273) is 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ccc(C(c2ccccc2)(c2ccc(C)cc2)n2c3ccncc3c3ccc(Br)nc32)cc1.
What is the InChIKey of 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BIWAKNBISJFAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O/c1-21-8-10-23(11-9-21)31(22-6-4-3-5-7-22,24-12-14-25(36-2)15-13-24)35-28-18-19-33-20-27(28)26-16-17-29(32)34-30(26)35/h3-20H,1-2H3.
What are the key properties of 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 534.46 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-8-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 147091273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).