5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine

C46H34N2S — CID 164764831

IUPAC5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
SMILESCC1(C)Sc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2c(-c3cc(-c4ccccc4)cc(-c4ccc5ccccc5c4)c3)cccc21
InChIInChI=1S/C46H34N2S/c1-46(2)41-24-14-23-40(44(41)48-43(34-20-10-5-11-21-34)42(47-45(48)49-46)33-18-8-4-9-19-33)39-29-37(31-15-6-3-7-16-31)28-38(30-39)36-26-25-32-17-12-13-22-35(32)27-36/h3-30H,1-2H3
InChIKeyGKYFMURUUPYVEZ-UHFFFAOYSA-N
MW646.86 g/mol
LogP12.70
Rot. Bonds5

About 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine

5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine (PubChem CID 164764831) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine.

Molecular Properties

Compound Name5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
PubChem CID164764831
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
SMILESCC1(C)Sc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2c(-c3cc(-c4ccccc4)cc(-c4ccc5ccccc5c4)c3)cccc21
InChIInChI=1S/C46H34N2S/c1-46(2)41-24-14-23-40(44(41)48-43(34-20-10-5-11-21-34)42(47-45(48)49-46)33-18-8-4-9-19-33)39-29-37(31-15-6-3-7-16-31)28-38(30-39)36-26-25-32-17-12-13-22-35(32)27-36/h3-30H,1-2H3
InChIKeyGKYFMURUUPYVEZ-UHFFFAOYSA-N
XLogP12.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
CID 164764868
9,9-dimethyl-2-naphthalen-2-yl-7-[3-(4-phenylphenyl)phenyl]fluorene
CID 59217136
2-[9,9-dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethyl-7-(3-phenylphenyl)fluorene
CID 123207992
2,3-bis(3-phenylphenyl)quinoxaline;2,3-bis(4-phenylphenyl)quinoxaline;5-(3,5-dinaphthalen-2-ylphenyl)-2,3-diphenylquinoxaline;5-(4-naphthalen-2-ylphenyl)-2,3-diphenylquinoxaline
CID 159465562
N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]fluoren-2-amine
CID 166566247
2-naphthalen-2-yl-4-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[2-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164991362
5-(4-naphthalen-2-ylphenyl)-2,3-diphenylquinoxaline
CID 146334552
6,6,12,12-tetramethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]indeno[1,2-b]fluorene
CID 140710753
2-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]naphthalene
CID 156673302
2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
CID 123253774
2-[3-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174244505
1-[4-[3-(4-naphthalen-2-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]naphthalene
CID 168844837

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
The IUPAC name of 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine (CID 164764831) is 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine.
What is the SMILES notation for 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
The canonical SMILES for 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine is CC1(C)Sc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2c(-c3cc(-c4ccccc4)cc(-c4ccc5ccccc5c4)c3)cccc21.
What is the InChIKey of 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
The InChIKey is GKYFMURUUPYVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2)41-24-14-23-40(44(41)48-43(34-20-10-5-11-21-34)42(47-45(48)49-46)33-18-8-4-9-19-33)39-29-37(31-15-6-3-7-16-31)28-38(30-39)36-26-25-32-17-12-13-22-35(32)27-36/h3-30H,1-2H3.
What are the key properties of 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine has a molecular weight of 646.86 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine is sourced from PubChem (CID 164764831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).