10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene

C29H26BrNO — CID 46944389

IUPAC10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene
SMILESCc1ccc(-c2oc(-c3ccccc3)c3c2C2CCCCN2c2ccc(Br)cc2C3)cc1
InChIInChI=1S/C29H26BrNO/c1-19-10-12-21(13-11-19)29-27-24(28(32-29)20-7-3-2-4-8-20)18-22-17-23(30)14-15-25(22)31-16-6-5-9-26(27)31/h2-4,7-8,10-15,17,26H,5-6,9,16,18H2,1H3
InChIKeyJRYYLUBXUFLSIL-UHFFFAOYSA-N
MW484.44 g/mol
LogP8.32
Rot. Bonds2

About 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene

10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene (PubChem CID 46944389) has the molecular formula C29H26BrNO and a molecular weight of 484.44 g/mol. Its IUPAC name is 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene.

Molecular Properties

Compound Name10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene
PubChem CID46944389
Molecular FormulaC29H26BrNO
Molecular Weight484.44 g/mol
Exact Mass483.12
IUPAC Name10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene
SMILESCc1ccc(-c2oc(-c3ccccc3)c3c2C2CCCCN2c2ccc(Br)cc2C3)cc1
InChIInChI=1S/C29H26BrNO/c1-19-10-12-21(13-11-19)29-27-24(28(32-29)20-7-3-2-4-8-20)18-22-17-23(30)14-15-25(22)31-16-6-5-9-26(27)31/h2-4,7-8,10-15,17,26H,5-6,9,16,18H2,1H3
InChIKeyJRYYLUBXUFLSIL-UHFFFAOYSA-N
XLogP8.32
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene?
The IUPAC name of 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene (CID 46944389) is 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene.
What is the SMILES notation for 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene?
The canonical SMILES for 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene is Cc1ccc(-c2oc(-c3ccccc3)c3c2C2CCCCN2c2ccc(Br)cc2C3)cc1.
What is the InChIKey of 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene?
The InChIKey is JRYYLUBXUFLSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO/c1-19-10-12-21(13-11-19)29-27-24(28(32-29)20-7-3-2-4-8-20)18-22-17-23(30)14-15-25(22)31-16-6-5-9-26(27)31/h2-4,7-8,10-15,17,26H,5-6,9,16,18H2,1H3.
What are the key properties of 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene?
10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene has a molecular weight of 484.44 g/mol, XLogP of 8.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-(4-methylphenyl)-5-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8(13),9,11-pentaene is sourced from PubChem (CID 46944389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).