10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine

C50H43N5 — CID 145050381

IUPAC10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(C4C=CC=CC4)n(-c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4)n3)cc2)c2ccccc21
InChIInChI=1S/C50H43N5/c1-49(2)39-18-8-12-22-43(39)53(44-23-13-9-19-40(44)49)36-28-26-34(27-29-36)47-51-48(35-16-6-5-7-17-35)55(52-47)38-32-30-37(31-33-38)54-45-24-14-10-20-41(45)50(3,4)42-21-11-15-25-46(42)54/h5-16,18-33,35H,17H2,1-4H3
InChIKeyQHOUUKWYHFALQW-UHFFFAOYSA-N
MW713.93 g/mol
LogP12.75
Rot. Bonds5

About 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine

10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine (PubChem CID 145050381) has the molecular formula C50H43N5 and a molecular weight of 713.93 g/mol. Its IUPAC name is 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine.

Molecular Properties

Compound Name10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine
PubChem CID145050381
Molecular FormulaC50H43N5
Molecular Weight713.93 g/mol
Exact Mass713.35
IUPAC Name10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(C4C=CC=CC4)n(-c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4)n3)cc2)c2ccccc21
InChIInChI=1S/C50H43N5/c1-49(2)39-18-8-12-22-43(39)53(44-23-13-9-19-40(44)49)36-28-26-34(27-29-36)47-51-48(35-16-6-5-7-17-35)55(52-47)38-32-30-37(31-33-38)54-45-24-14-10-20-41(45)50(3,4)42-21-11-15-25-46(42)54/h5-16,18-33,35H,17H2,1-4H3
InChIKeyQHOUUKWYHFALQW-UHFFFAOYSA-N
XLogP12.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9-methylideneacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9-methylideneacridine
CID 145050392
10-[4-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 163739156
10-[4-(1,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-9,9-dimethylacridine
CID 121244948
10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-9,9-dimethylacridine
CID 121244961
10-[4-[1-(4-cyclohexa-2,4-dien-1-ylphenyl)-4,5-dipyridin-2-ylimidazol-2-yl]phenyl]-9,9-dimethylacridine
CID 163749587
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
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
10-[4-[4,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528556
2-cyclohexa-2,4-dien-1-yl-7-(9,9-dimethyl-10-phenylacridin-2-yl)-10-(4-phenylquinazolin-2-yl)-[1,3]oxazolo[5,4-a]carbazole
CID 144788426
10-[3-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 146581785
3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 121245061
9,9-dimethyl-10-[4-[2,6,7-tris(4-phenylphenyl)pyrazino[2,3-b]pyrazin-3-yl]phenyl]acridine
CID 129037640

Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine?
The IUPAC name of 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine (CID 145050381) is 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine.
What is the SMILES notation for 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine?
The canonical SMILES for 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine is CC1(C)c2ccccc2N(c2ccc(-c3nc(C4C=CC=CC4)n(-c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4)n3)cc2)c2ccccc21.
What is the InChIKey of 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine?
The InChIKey is QHOUUKWYHFALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N5/c1-49(2)39-18-8-12-22-43(39)53(44-23-13-9-19-40(44)49)36-28-26-34(27-29-36)47-51-48(35-16-6-5-7-17-35)55(52-47)38-32-30-37(31-33-38)54-45-24-14-10-20-41(45)50(3,4)42-21-11-15-25-46(42)54/h5-16,18-33,35H,17H2,1-4H3.
What are the key properties of 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine?
10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine has a molecular weight of 713.93 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9,9-dimethylacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9,9-dimethylacridine is sourced from PubChem (CID 145050381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).