10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine

C80H50N4S4 — CID 164705957

IUPAC10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3cccc(-c4nc5ccccc5s4)c3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c2-c2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C80H50N4S4/c1-3-23-51(24-4-1)73-74(52-25-5-2-6-26-52)77(55-29-21-33-59(49-55)83-63-37-9-15-43-69(63)85-70-44-16-10-38-64(70)83)76(54-28-20-32-58(48-54)80-82-62-36-8-14-42-68(62)88-80)78(75(73)53-27-19-31-57(47-53)79-81-61-35-7-13-41-67(61)87-79)56-30-22-34-60(50-56)84-65-39-11-17-45-71(65)86-72-46-18-12-40-66(72)84/h1-50H
InChIKeyNKSPMFBGKPVXKA-UHFFFAOYSA-N
MW1195.58 g/mol
LogP24.11
Rot. Bonds10

About 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine

10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine (PubChem CID 164705957) has the molecular formula C80H50N4S4 and a molecular weight of 1195.58 g/mol. Its IUPAC name is 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine
PubChem CID164705957
Molecular FormulaC80H50N4S4
Molecular Weight1195.58 g/mol
Exact Mass1194.29
IUPAC Name10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3cccc(-c4nc5ccccc5s4)c3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c2-c2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C80H50N4S4/c1-3-23-51(24-4-1)73-74(52-25-5-2-6-26-52)77(55-29-21-33-59(49-55)83-63-37-9-15-43-69(63)85-70-44-16-10-38-64(70)83)76(54-28-20-32-58(48-54)80-82-62-36-8-14-42-68(62)88-80)78(75(73)53-27-19-31-57(47-53)79-81-61-35-7-13-41-67(61)87-79)56-30-22-34-60(50-56)84-65-39-11-17-45-71(65)86-72-46-18-12-40-66(72)84/h1-50H
InChIKeyNKSPMFBGKPVXKA-UHFFFAOYSA-N
XLogP24.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.58
LogP ≤ 524.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
CID 129148131
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole
CID 129148175
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
10-[3-(1-phenyltriazol-4-yl)phenyl]phenothiazine
CID 118303730
2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 164705897
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 165111520
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164783470

Frequently Asked Questions

What is the IUPAC name of 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine?
The IUPAC name of 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine (CID 164705957) is 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine is c1ccc(-c2c(-c3ccccc3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c(-c3cccc(-c4nc5ccccc5s4)c3)c(-c3cccc(N4c5ccccc5Sc5ccccc54)c3)c2-c2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine?
The InChIKey is NKSPMFBGKPVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H50N4S4/c1-3-23-51(24-4-1)73-74(52-25-5-2-6-26-52)77(55-29-21-33-59(49-55)83-63-37-9-15-43-69(63)85-70-44-16-10-38-64(70)83)76(54-28-20-32-58(48-54)80-82-62-36-8-14-42-68(62)88-80)78(75(73)53-27-19-31-57(47-53)79-81-61-35-7-13-41-67(61)87-79)56-30-22-34-60(50-56)84-65-39-11-17-45-71(65)86-72-46-18-12-40-66(72)84/h1-50H.
What are the key properties of 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine?
10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine has a molecular weight of 1195.58 g/mol, XLogP of 24.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine is sourced from PubChem (CID 164705957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).