2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole

C60H38N8S4 — CID 164706104

IUPAC2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
SMILESCN1c2ccccc2N(c2c(-c3nc4ccccc4s3)c(-c3nc4ccccc4s3)c(N3c4ccccc4N(C)c4ccccc43)c(-c3nc4ccccc4s3)c2-c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C60H38N8S4/c1-65-39-23-7-11-27-43(39)67(44-28-12-8-24-40(44)65)55-51(57-61-35-19-3-15-31-47(35)69-57)53(59-63-37-21-5-17-33-49(37)71-59)56(68-45-29-13-9-25-41(45)66(2)42-26-10-14-30-46(42)68)54(60-64-38-22-6-18-34-50(38)72-60)52(55)58-62-36-20-4-16-32-48(36)70-58/h3-34H,1-2H3
InChIKeySQJMXNGIMYWIHO-UHFFFAOYSA-N
MW999.29 g/mol
LogP17.90
Rot. Bonds6

About 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole

2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 164706104) has the molecular formula C60H38N8S4 and a molecular weight of 999.29 g/mol. Its IUPAC name is 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
PubChem CID164706104
Molecular FormulaC60H38N8S4
Molecular Weight999.29 g/mol
Exact Mass998.21
IUPAC Name2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
SMILESCN1c2ccccc2N(c2c(-c3nc4ccccc4s3)c(-c3nc4ccccc4s3)c(N3c4ccccc4N(C)c4ccccc43)c(-c3nc4ccccc4s3)c2-c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C60H38N8S4/c1-65-39-23-7-11-27-43(39)67(44-28-12-8-24-40(44)65)55-51(57-61-35-19-3-15-31-47(35)69-57)53(59-63-37-21-5-17-33-49(37)71-59)56(68-45-29-13-9-25-41(45)66(2)42-26-10-14-30-46(42)68)54(60-64-38-22-6-18-34-50(38)72-60)52(55)58-62-36-20-4-16-32-48(36)70-58/h3-34H,1-2H3
InChIKeySQJMXNGIMYWIHO-UHFFFAOYSA-N
XLogP17.90
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.29
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[2,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 164705919
2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole
CID 164705954
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
2-(2-bromo-6-methoxyphenyl)-1,3-benzothiazole
CID 132514015
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
2-[2,3,4,5,6-pentakis(10-methylphenazin-5-yl)phenyl]-1,3-benzoxazole
CID 164705907
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
2-[4-(1-methyl-5-phenylimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 132537112
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole (CID 164706104) is 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole is CN1c2ccccc2N(c2c(-c3nc4ccccc4s3)c(-c3nc4ccccc4s3)c(N3c4ccccc4N(C)c4ccccc43)c(-c3nc4ccccc4s3)c2-c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is SQJMXNGIMYWIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N8S4/c1-65-39-23-7-11-27-43(39)67(44-28-12-8-24-40(44)65)55-51(57-61-35-19-3-15-31-47(35)69-57)53(59-63-37-21-5-17-33-49(37)71-59)56(68-45-29-13-9-25-41(45)66(2)42-26-10-14-30-46(42)68)54(60-64-38-22-6-18-34-50(38)72-60)52(55)58-62-36-20-4-16-32-48(36)70-58/h3-34H,1-2H3.
What are the key properties of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole?
2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 999.29 g/mol, XLogP of 17.90, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164706104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).