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

C50H44N2O2 — CID 3378842

IUPAC5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(-c2ccc(C3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIInChI=1S/C50H44N2O2/c1-49(2)25-37-43-35-11-7-5-9-31(35)21-23-39(43)51-47(45(37)41(53)27-49)33-17-13-29(14-18-33)30-15-19-34(20-16-30)48-46-38(26-50(3,4)28-42(46)54)44-36-12-8-6-10-32(36)22-24-40(44)52-48/h5-24,47-48,51-52H,25-28H2,1-4H3
InChIKeyDJHLSSKVULWYMZ-UHFFFAOYSA-N
MW704.91 g/mol
LogP12.28
Rot. Bonds3

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

5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3378842) has the molecular formula C50H44N2O2 and a molecular weight of 704.91 g/mol. Its IUPAC name is 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3378842
Molecular FormulaC50H44N2O2
Molecular Weight704.91 g/mol
Exact Mass704.34
IUPAC Name5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(-c2ccc(C3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIInChI=1S/C50H44N2O2/c1-49(2)25-37-43-35-11-7-5-9-31(35)21-23-39(43)51-47(45(37)41(53)27-49)33-17-13-29(14-18-33)30-15-19-34(20-16-30)48-46-38(26-50(3,4)28-42(46)54)44-36-12-8-6-10-32(36)22-24-40(44)52-48/h5-24,47-48,51-52H,25-28H2,1-4H3
InChIKeyDJHLSSKVULWYMZ-UHFFFAOYSA-N
XLogP12.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one with MolForge

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Related Compounds

(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
(5S)-2,2-dimethyl-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1273315
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3378842) is 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(-c2ccc(C3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2)cc1.
What is the InChIKey of 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is DJHLSSKVULWYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O2/c1-49(2)25-37-43-35-11-7-5-9-31(35)21-23-39(43)51-47(45(37)41(53)27-49)33-17-13-29(14-18-33)30-15-19-34(20-16-30)48-46-38(26-50(3,4)28-42(46)54)44-36-12-8-6-10-32(36)22-24-40(44)52-48/h5-24,47-48,51-52H,25-28H2,1-4H3.
What are the key properties of 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 704.91 g/mol, XLogP of 12.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3378842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).