8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

C23H18BrN5O2 — CID 102516934

IUPAC8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4cccc(Br)c4)c12)c(=O)n(C)c(=O)n3C
InChIInChI=1S/C23H18BrN5O2/c1-13-17-18(14-8-7-9-15(24)12-14)19-20(27(2)23(31)28(3)22(19)30)25-21(17)29(26-13)16-10-5-4-6-11-16/h4-12H,1-3H3
InChIKeyQIYDMJBCVJZPCY-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.71
Rot. Bonds2

About 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 102516934) has the molecular formula C23H18BrN5O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID102516934
Molecular FormulaC23H18BrN5O2
Molecular Weight476.33 g/mol
Exact Mass475.06
IUPAC Name8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4cccc(Br)c4)c12)c(=O)n(C)c(=O)n3C
InChIInChI=1S/C23H18BrN5O2/c1-13-17-18(14-8-7-9-15(24)12-14)19-20(27(2)23(31)28(3)22(19)30)25-21(17)29(26-13)16-10-5-4-6-11-16/h4-12H,1-3H3
InChIKeyQIYDMJBCVJZPCY-UHFFFAOYSA-N
XLogP3.71
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Related Compounds

6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859945
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015
6-methyl-8-[3-(6-methyl-10-oxo-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)phenyl]-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-one
CID 16751577
5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline
CID 2867164
6-bromo-3-methyl-1-phenyl-4-prop-1-en-2-ylpyrazolo[5,4-b]pyridine
CID 129033228
1-(3-chlorophenyl)-3,6-dimethyl-4-phenylpyrazolo[3,4-b]pyridine
CID 17309001
6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859946
6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 11165952
3-(3-bromophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 82274166
4-(4-bromophenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233387
6-bromo-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 90278238

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (CID 102516934) is 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is Cc1nn(-c2ccccc2)c2nc3c(c(-c4cccc(Br)c4)c12)c(=O)n(C)c(=O)n3C.
What is the InChIKey of 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is QIYDMJBCVJZPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O2/c1-13-17-18(14-8-7-9-15(24)12-14)19-20(27(2)23(31)28(3)22(19)30)25-21(17)29(26-13)16-10-5-4-6-11-16/h4-12H,1-3H3.
What are the key properties of 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 476.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)-6,11,13-trimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 102516934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).