5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C33H29Br2NO2 — CID 3118216

IUPAC5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccc(COc2c(Br)cc(C3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2Br)cc1
InChIInChI=1S/C33H29Br2NO2/c1-19-8-10-20(11-9-19)18-38-32-25(34)14-22(15-26(32)35)31-30-24(16-33(2,3)17-28(30)37)29-23-7-5-4-6-21(23)12-13-27(29)36-31/h4-15,31,36H,16-18H2,1-3H3
InChIKeyJPPCHTDFRTUMEV-UHFFFAOYSA-N
MW631.41 g/mol
LogP9.56
Rot. Bonds4

About 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3118216) has the molecular formula C33H29Br2NO2 and a molecular weight of 631.41 g/mol. Its IUPAC name is 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3118216
Molecular FormulaC33H29Br2NO2
Molecular Weight631.41 g/mol
Exact Mass629.06
IUPAC Name5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccc(COc2c(Br)cc(C3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2Br)cc1
InChIInChI=1S/C33H29Br2NO2/c1-19-8-10-20(11-9-19)18-38-32-25(34)14-22(15-26(32)35)31-30-24(16-33(2,3)17-28(30)37)29-23-7-5-4-6-21(23)12-13-27(29)36-31/h4-15,31,36H,16-18H2,1-3H3
InChIKeyJPPCHTDFRTUMEV-UHFFFAOYSA-N
XLogP9.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.41
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3118216) is 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is Cc1ccc(COc2c(Br)cc(C3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2Br)cc1.
What is the InChIKey of 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is JPPCHTDFRTUMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Br2NO2/c1-19-8-10-20(11-9-19)18-38-32-25(34)14-22(15-26(32)35)31-30-24(16-33(2,3)17-28(30)37)29-23-7-5-4-6-21(23)12-13-27(29)36-31/h4-15,31,36H,16-18H2,1-3H3.
What are the key properties of 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 631.41 g/mol, XLogP of 9.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3118216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).