2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C32H29NO2 — CID 2848940

IUPAC2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H29NO2/c1-32(2)18-26-29-25-11-7-6-10-22(25)14-17-27(29)33-31(30(26)28(34)19-32)23-12-15-24(16-13-23)35-20-21-8-4-3-5-9-21/h3-17,31,33H,18-20H2,1-2H3
InChIKeyHWFXCKCZXVTATB-UHFFFAOYSA-N
MW459.59 g/mol
LogP7.73
Rot. Bonds4

About 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2848940) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2848940
Molecular FormulaC32H29NO2
Molecular Weight459.59 g/mol
Exact Mass459.22
IUPAC Name2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H29NO2/c1-32(2)18-26-29-25-11-7-6-10-22(25)14-17-27(29)33-31(30(26)28(34)19-32)23-12-15-24(16-13-23)35-20-21-8-4-3-5-9-21/h3-17,31,33H,18-20H2,1-2H3
InChIKeyHWFXCKCZXVTATB-UHFFFAOYSA-N
XLogP7.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2848940) is 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is HWFXCKCZXVTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO2/c1-32(2)18-26-29-25-11-7-6-10-22(25)14-17-27(29)33-31(30(26)28(34)19-32)23-12-15-24(16-13-23)35-20-21-8-4-3-5-9-21/h3-17,31,33H,18-20H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 459.59 g/mol, XLogP of 7.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2848940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).