2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole

C58H40N2S — CID 174334851

IUPAC2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole
SMILESCc1cc(C)cc(-c2nc3cc(-c4cccc(-c5c(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)c6)ccc6ccccc56)c4)c4ccccc4c3s2)c1
InChIInChI=1S/C58H40N2S/c1-37-29-38(2)31-47(30-37)58-60-55-36-52(50-25-11-12-26-51(50)57(55)61-58)44-22-14-23-45(33-44)56-48-24-10-9-15-39(48)27-28-49(56)43-21-13-20-42(32-43)46-34-53(40-16-5-3-6-17-40)59-54(35-46)41-18-7-4-8-19-41/h3-36H,1-2H3
InChIKeyHRDVZIGJZKAOFH-UHFFFAOYSA-N
MW797.04 g/mol
LogP16.28
Rot. Bonds7

About 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole

2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole (PubChem CID 174334851) has the molecular formula C58H40N2S and a molecular weight of 797.04 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole
PubChem CID174334851
Molecular FormulaC58H40N2S
Molecular Weight797.04 g/mol
Exact Mass796.29
IUPAC Name2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole
SMILESCc1cc(C)cc(-c2nc3cc(-c4cccc(-c5c(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)c6)ccc6ccccc56)c4)c4ccccc4c3s2)c1
InChIInChI=1S/C58H40N2S/c1-37-29-38(2)31-47(30-37)58-60-55-36-52(50-25-11-12-26-51(50)57(55)61-58)44-22-14-23-45(33-44)56-48-24-10-9-15-39(48)27-28-49(56)43-21-13-20-42(32-43)46-34-53(40-16-5-3-6-17-40)59-54(35-46)41-18-7-4-8-19-41/h3-36H,1-2H3
InChIKeyHRDVZIGJZKAOFH-UHFFFAOYSA-N
XLogP16.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.04
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-[1-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-2-yl]phenyl]-2-(3-phenylphenyl)-1,3-benzothiazole
CID 174334636
5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]-2-methyl-1,3-benzoxazole
CID 174334084
5-[1-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-2-yl]-2-methyl-1,3-benzoxazole
CID 174333209
2,6-bis[3-(3-methylphenyl)phenyl]-4-phenylpyridine;2,4-bis(3-methylphenyl)-6-phenylpyridine;2,6-bis(3-methylphenyl)-4-phenylpyridine;2-(3-phenanthren-9-ylphenyl)-6-[6-(3-phenanthren-9-ylphenyl)-2-pyridinyl]pyridine;2,4,6-tris(3-methylphenyl)pyridine
CID 158324934
2-[1-(3-methylphenyl)naphthalen-2-yl]triphenylene
CID 145415013
4-(3,5-dimethylphenyl)-2,6-diphenylpyridine
CID 132529641
1-[4-[3,5-bis(10-phenylanthracen-9-yl)phenyl]phenyl]-6-phenylpyrene;1-[3-[3-methyl-5-(10-phenylanthracen-9-yl)phenyl]-5-(10-phenylanthracen-9-yl)phenyl]pyrene;1-[3-[3-(10-phenylanthracen-9-yl)-5-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]pyrene;1-[3-(10-phenylanthracen-9-yl)-5-[3-phenyl-5-(10-phenylanthracen-9-yl)phenyl]phenyl]pyrene
CID 159079152
4-[3-[1-[3-[1-(3,5-dimethylphenyl)-2-methylprop-2-enoxy]-2-methylphenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyridine
CID 174333356
9,10-bis[3-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413167
2-[3-(3-acenaphthylen-3-ylphenyl)phenyl]benzo[g][1,3]benzothiazole
CID 174261573
13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445662
9-(3-naphthalen-1-ylphenyl)-10-[4-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413134

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole (CID 174334851) is 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole is Cc1cc(C)cc(-c2nc3cc(-c4cccc(-c5c(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)c7)c6)ccc6ccccc56)c4)c4ccccc4c3s2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole?
The InChIKey is HRDVZIGJZKAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2S/c1-37-29-38(2)31-47(30-37)58-60-55-36-52(50-25-11-12-26-51(50)57(55)61-58)44-22-14-23-45(33-44)56-48-24-10-9-15-39(48)27-28-49(56)43-21-13-20-42(32-43)46-34-53(40-16-5-3-6-17-40)59-54(35-46)41-18-7-4-8-19-41/h3-36H,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole?
2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole has a molecular weight of 797.04 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-[3-[2-[3-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]phenyl]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 174334851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).