7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one

C25H23NO — CID 102469827

IUPAC7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one
SMILESCC1(C)C(=O)c2ccccc2-c2c1nc(-c1ccccc1)c1c2CCCC1
InChIInChI=1S/C25H23NO/c1-25(2)23-21(18-13-7-9-15-20(18)24(25)27)17-12-6-8-14-19(17)22(26-23)16-10-4-3-5-11-16/h3-5,7,9-11,13,15H,6,8,12,14H2,1-2H3
InChIKeyBYGJCELODROHKH-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.77
Rot. Bonds1

About 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one

7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one (PubChem CID 102469827) has the molecular formula C25H23NO and a molecular weight of 353.46 g/mol. Its IUPAC name is 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one.

Molecular Properties

Compound Name7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one
PubChem CID102469827
Molecular FormulaC25H23NO
Molecular Weight353.46 g/mol
Exact Mass353.18
IUPAC Name7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one
SMILESCC1(C)C(=O)c2ccccc2-c2c1nc(-c1ccccc1)c1c2CCCC1
InChIInChI=1S/C25H23NO/c1-25(2)23-21(18-13-7-9-15-20(18)24(25)27)17-12-6-8-14-19(17)22(26-23)16-10-4-3-5-11-16/h3-5,7,9-11,13,15H,6,8,12,14H2,1-2H3
InChIKeyBYGJCELODROHKH-UHFFFAOYSA-N
XLogP5.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 135030288
2,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 6426041
9,9-dimethyl-6-phenyl-8,10-dihydro-7H-phenanthridine
CID 134913888
2-(3,4-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydroquinoxaline
CID 4849021
trimethyl-(3-phenyl-5,6,7,8-tetrahydroisoquinolin-4-yl)silane
CID 11391887
1-phenyl-5,6,7,8-tetrahydrophthalazine
CID 102496179
4-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline
CID 121289160
6,7-dimethoxy-9,10-diphenyl-1,2,3,4-tetrahydroanthracene
CID 177454119

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one?
The IUPAC name of 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one (CID 102469827) is 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one.
What is the SMILES notation for 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one?
The canonical SMILES for 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one is CC1(C)C(=O)c2ccccc2-c2c1nc(-c1ccccc1)c1c2CCCC1.
What is the InChIKey of 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one?
The InChIKey is BYGJCELODROHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO/c1-25(2)23-21(18-13-7-9-15-20(18)24(25)27)17-12-6-8-14-19(17)22(26-23)16-10-4-3-5-11-16/h3-5,7,9-11,13,15H,6,8,12,14H2,1-2H3.
What are the key properties of 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one?
7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one has a molecular weight of 353.46 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-phenyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-8-one is sourced from PubChem (CID 102469827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).