2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one

C29H25NO — CID 23880797

IUPAC2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)C(c1cccc3ccccc13)N2
InChIInChI=1S/C29H25NO/c1-29(2)16-24-26-21-12-6-4-9-19(21)14-15-23(26)27(30-28(24)25(31)17-29)22-13-7-10-18-8-3-5-11-20(18)22/h3-15,27,30H,16-17H2,1-2H3
InChIKeySKVKBXUKHLEKGX-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.79
Rot. Bonds1

About 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one

2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one (PubChem CID 23880797) has the molecular formula C29H25NO and a molecular weight of 403.53 g/mol. Its IUPAC name is 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one
PubChem CID23880797
Molecular FormulaC29H25NO
Molecular Weight403.53 g/mol
Exact Mass403.19
IUPAC Name2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)C(c1cccc3ccccc13)N2
InChIInChI=1S/C29H25NO/c1-29(2)16-24-26-21-12-6-4-9-19(21)14-15-23(26)27(30-28(24)25(31)17-29)22-13-7-10-18-8-3-5-11-20(18)22/h3-15,27,30H,16-17H2,1-2H3
InChIKeySKVKBXUKHLEKGX-UHFFFAOYSA-N
XLogP6.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one (CID 23880797) is 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)C(c1cccc3ccccc13)N2.
What is the InChIKey of 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one?
The InChIKey is SKVKBXUKHLEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO/c1-29(2)16-24-26-21-12-6-4-9-19(21)14-15-23(26)27(30-28(24)25(31)17-29)22-13-7-10-18-8-3-5-11-20(18)22/h3-15,27,30H,16-17H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one?
2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one has a molecular weight of 403.53 g/mol, XLogP of 6.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one is sourced from PubChem (CID 23880797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).