10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine

C43H33N3 — CID 137394884

IUPAC10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(C2=CC=CCC2)c2ccc(-c3ccccc3-c3cc(-c4cc#ccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C43H33N3/c1-43(2)36-24-14-15-25-40(36)46(33-20-10-5-11-21-33)41-27-26-32(28-37(41)43)34-22-12-13-23-35(34)39-29-38(30-16-6-3-7-17-30)44-42(45-39)31-18-8-4-9-19-31/h4-6,8-10,12-20,22-29H,11,21H2,1-2H3
InChIKeyUABVXKMUYZZBRT-UHFFFAOYSA-N
MW591.76 g/mol
LogP10.76
Rot. Bonds5

About 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine

10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine (PubChem CID 137394884) has the molecular formula C43H33N3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine.

Molecular Properties

Compound Name10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine
PubChem CID137394884
Molecular FormulaC43H33N3
Molecular Weight591.76 g/mol
Exact Mass591.27
IUPAC Name10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(C2=CC=CCC2)c2ccc(-c3ccccc3-c3cc(-c4cc#ccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C43H33N3/c1-43(2)36-24-14-15-25-40(36)46(33-20-10-5-11-21-33)41-27-26-32(28-37(41)43)34-22-12-13-23-35(34)39-29-38(30-16-6-3-7-17-30)44-42(45-39)31-18-8-4-9-19-31/h4-6,8-10,12-20,22-29H,11,21H2,1-2H3
InChIKeyUABVXKMUYZZBRT-UHFFFAOYSA-N
XLogP10.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007170
5-(10-cyclohexa-1,3-dien-1-yl-9H-acridin-3-yl)-8,8,14,14-tetramethyl-11-(10-phenyl-9H-acridin-3-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 70886216
2-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethyl-10-phenylacridine
CID 71007179
10-[5-(9,9-dimethylacridin-10-yl)-3,7-bis(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-9,9-dimethylacridine
CID 129290633
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007166
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethyl-10-phenylacridine
CID 118472949
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-2-yl]-9,9-dimethyl-10-phenylacridine
CID 134578950
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441
2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 172991970
10-[3-(9,9-dimethylacridin-10-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528452
4-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylacridin-2-yl]aniline
CID 89183043

Frequently Asked Questions

What is the IUPAC name of 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine?
The IUPAC name of 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine (CID 137394884) is 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine.
What is the SMILES notation for 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine?
The canonical SMILES for 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine is CC1(C)c2ccccc2N(C2=CC=CCC2)c2ccc(-c3ccccc3-c3cc(-c4cc#ccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine?
The InChIKey is UABVXKMUYZZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N3/c1-43(2)36-24-14-15-25-40(36)46(33-20-10-5-11-21-33)41-27-26-32(28-37(41)43)34-22-12-13-23-35(34)39-29-38(30-16-6-3-7-17-30)44-42(45-39)31-18-8-4-9-19-31/h4-6,8-10,12-20,22-29H,11,21H2,1-2H3.
What are the key properties of 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine?
10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine has a molecular weight of 591.76 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexa-1,3-dien-1-yl-2-[2-(6-cyclohexa-1,5-dien-3-yn-1-yl-2-phenylpyrimidin-4-yl)phenyl]-9,9-dimethylacridine is sourced from PubChem (CID 137394884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).