14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine

C46H33N3S — CID 147033236

IUPAC14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3ccccc34)cc2)c2ccc3c(c21)Sc1ccccc1C3
InChIInChI=1S/C46H33N3S/c1-46(2)37-17-9-10-18-38(37)49(39-27-23-33-28-32-15-7-11-19-40(32)50-44(33)41(39)46)34-24-20-30(21-25-34)42-36-26-22-29-12-6-8-16-35(29)43(36)48-45(47-42)31-13-4-3-5-14-31/h3-27H,28H2,1-2H3
InChIKeyAXZTYAIXTHJKDI-UHFFFAOYSA-N
MW659.86 g/mol
LogP12.28
Rot. Bonds3

About 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine

14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine (PubChem CID 147033236) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine.

Molecular Properties

Compound Name14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine
PubChem CID147033236
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3ccccc34)cc2)c2ccc3c(c21)Sc1ccccc1C3
InChIInChI=1S/C46H33N3S/c1-46(2)37-17-9-10-18-38(37)49(39-27-23-33-28-32-15-7-11-19-40(32)50-44(33)41(39)46)34-24-20-30(21-25-34)42-36-26-22-29-12-6-8-16-35(29)43(36)48-45(47-42)31-13-4-3-5-14-31/h3-27H,28H2,1-2H3
InChIKeyAXZTYAIXTHJKDI-UHFFFAOYSA-N
XLogP12.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine with MolForge

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Related Compounds

2-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenyl-7-(4-phenylquinazolin-2-yl)acridine
CID 134579023
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-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzo[h]quinazolin-2-yl]phenyl]phenoxazine
CID 140809392
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
14,14-dimethyl-5,8-bis(4-methylphenyl)quinolino[2,3-c]phenothiazine
CID 123627452
10-(9,9-dimethyl-10-phenylacridin-2-yl)-7-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[c]carbazole
CID 134431272
9,9-dimethyl-10-(4-naphthalen-1-yl-2-phenylquinazolin-7-yl)acridine
CID 130396291
10-[4-(4-phenylquinazolin-2-yl)phenyl]phenothiazine
CID 130396249
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylthioxanthen-2-yl]-9,9-dimethyl-10-phenylacridine
CID 134578950
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
8-(9,9-dimethyl-10-phenylacridin-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 163429067

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine?
The IUPAC name of 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine (CID 147033236) is 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine.
What is the SMILES notation for 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine?
The canonical SMILES for 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine is CC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3ccccc34)cc2)c2ccc3c(c21)Sc1ccccc1C3.
What is the InChIKey of 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine?
The InChIKey is AXZTYAIXTHJKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S/c1-46(2)37-17-9-10-18-38(37)49(39-27-23-33-28-32-15-7-11-19-40(32)50-44(33)41(39)46)34-24-20-30(21-25-34)42-36-26-22-29-12-6-8-16-35(29)43(36)48-45(47-42)31-13-4-3-5-14-31/h3-27H,28H2,1-2H3.
What are the key properties of 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine?
14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine has a molecular weight of 659.86 g/mol, XLogP of 12.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-5-[4-(2-phenylbenzo[h]quinazolin-4-yl)phenyl]-8H-thiochromeno[2,3-a]acridine is sourced from PubChem (CID 147033236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).