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

C48H35N5 — CID 145050392

IUPAC10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9-methylideneacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9-methylideneacridine
SMILESC=C1c2ccccc2N(c2ccc(-c3nc(C4C=CC=CC4)n(-c4ccc(N5c6ccccc6C(=C)c6ccccc65)cc4)n3)cc2)c2ccccc21
InChIInChI=1S/C48H35N5/c1-32-39-16-6-10-20-43(39)51(44-21-11-7-17-40(32)44)36-26-24-34(25-27-36)47-49-48(35-14-4-3-5-15-35)53(50-47)38-30-28-37(29-31-38)52-45-22-12-8-18-41(45)33(2)42-19-9-13-23-46(42)52/h3-14,16-31,35H,1-2,15H2
InChIKeyCGFQPIZTSBXQQG-UHFFFAOYSA-N
MW681.84 g/mol
LogP12.22
Rot. Bonds5

About 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

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 (PubChem CID 145050392) has the molecular formula C48H35N5 and a molecular weight of 681.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9-methylideneacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9-methylideneacridine
PubChem CID145050392
Molecular FormulaC48H35N5
Molecular Weight681.84 g/mol
Exact Mass681.29
IUPAC Name10-[4-[5-cyclohexa-2,4-dien-1-yl-1-[4-(9-methylideneacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9-methylideneacridine
SMILESC=C1c2ccccc2N(c2ccc(-c3nc(C4C=CC=CC4)n(-c4ccc(N5c6ccccc6C(=C)c6ccccc65)cc4)n3)cc2)c2ccccc21
InChIInChI=1S/C48H35N5/c1-32-39-16-6-10-20-43(39)51(44-21-11-7-17-40(32)44)36-26-24-34(25-27-36)47-49-48(35-14-4-3-5-15-35)53(50-47)38-30-28-37(29-31-38)52-45-22-12-8-18-41(45)33(2)42-19-9-13-23-46(42)52/h3-14,16-31,35H,1-2,15H2
InChIKeyCGFQPIZTSBXQQG-UHFFFAOYSA-N
XLogP12.22
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
22-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-aza-22λ5-phosphapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 22-oxide
CID 134395928
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-1,8-diphenylcarbazole
CID 153304404
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
10-[4-[1-(4-cyclohexa-2,4-dien-1-ylphenyl)-4,5-dipyridin-2-ylimidazol-2-yl]phenyl]-9,9-dimethylacridine
CID 163749587
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8,10,12,15,17-octaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 144559190
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 166875120
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;vanadium
CID 159673552
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1c2ccccc2N(c2ccc(-c3nc(C4C=CC=CC4)n(-c4ccc(N5c6ccccc6C(=C)c6ccccc65)cc4)n3)cc2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is CGFQPIZTSBXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N5/c1-32-39-16-6-10-20-43(39)51(44-21-11-7-17-40(32)44)36-26-24-34(25-27-36)47-49-48(35-14-4-3-5-15-35)53(50-47)38-30-28-37(29-31-38)52-45-22-12-8-18-41(45)33(2)42-19-9-13-23-46(42)52/h3-14,16-31,35H,1-2,15H2.
What are the key properties of 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?
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 has a molecular weight of 681.84 g/mol, XLogP of 12.22, 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-methylideneacridin-10-yl)phenyl]-1,2,4-triazol-3-yl]phenyl]-9-methylideneacridine is sourced from PubChem (CID 145050392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).