5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine

C46H34N2S — CID 164764868

IUPAC5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
SMILESCC1(C)Sc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccc5ccccc5c4)c3)ccc21
InChIInChI=1S/C46H34N2S/c1-46(2)41-25-24-37(30-42(41)48-44(34-19-10-5-11-20-34)43(47-45(48)49-46)33-17-8-4-9-18-33)40-28-38(31-14-6-3-7-15-31)27-39(29-40)36-23-22-32-16-12-13-21-35(32)26-36/h3-30H,1-2H3
InChIKeyVSNMXYGEWXFENQ-UHFFFAOYSA-N
MW646.86 g/mol
LogP12.70
Rot. Bonds5

About 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine

5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine (PubChem CID 164764868) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine.

Molecular Properties

Compound Name5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
PubChem CID164764868
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
SMILESCC1(C)Sc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccc5ccccc5c4)c3)ccc21
InChIInChI=1S/C46H34N2S/c1-46(2)41-25-24-37(30-42(41)48-44(34-19-10-5-11-20-34)43(47-45(48)49-46)33-17-8-4-9-18-33)40-28-38(31-14-6-3-7-15-31)27-39(29-40)36-23-22-32-16-12-13-21-35(32)26-36/h3-30H,1-2H3
InChIKeyVSNMXYGEWXFENQ-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-9-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine
CID 164764831
2-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]naphthalene
CID 156673302
2-naphthalen-2-yl-6-(3-naphthalen-2-yl-5-phenylphenyl)anthracene
CID 143886275
8,8,14,14-tetramethyl-5,17-dinaphthalen-2-yl-11-[4-[4-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330350
8,8,14,14-tetramethyl-5,17-dinaphthalen-2-yl-11-[4-(8,8,14,14-tetramethyl-5,17-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 90330332
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
3-[4-(3-naphthalen-2-yl-5-pyridin-2-ylphenyl)phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 155306751
3-[4-[3,5-bis[4-(2-naphthalen-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]phenyl]phenyl]-2-naphthalen-2-ylimidazo[1,2-a]pyridine
CID 131846664
2,4-bis(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine;2-[3,5-bis(4-naphthalen-2-ylphenyl)phenyl]naphthalene;2-naphthalen-2-yl-4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 163792749
2-[3-[3-[3-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311605
benzo[f]azulene
CID 13065869

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
The IUPAC name of 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine (CID 164764868) is 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine.
What is the SMILES notation for 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
The canonical SMILES for 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine is CC1(C)Sc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccc5ccccc5c4)c3)ccc21.
What is the InChIKey of 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
The InChIKey is VSNMXYGEWXFENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2)41-25-24-37(30-42(41)48-44(34-19-10-5-11-20-34)43(47-45(48)49-46)33-17-8-4-9-18-33)40-28-38(31-14-6-3-7-15-31)27-39(29-40)36-23-22-32-16-12-13-21-35(32)26-36/h3-30H,1-2H3.
What are the key properties of 5,5-dimethyl-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine?
5,5-dimethyl-8-(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-8-(3-naphthalen-2-yl-5-phenylphenyl)-1,2-diphenylimidazo[1,2-a][3,1]benzothiazine is sourced from PubChem (CID 164764868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).