2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole

C69H45NS — CID 155788382

IUPAC2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(-c4c5ccccc5c(-c5cccc(-c6nc7ccccc7s6)c5)c5ccccc45)c3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C69H45NS/c1-6-24-46(25-7-1)63-64(47-26-8-2-9-27-47)66(49-30-12-4-13-31-49)68(67(50-32-14-5-15-33-50)65(63)48-28-10-3-11-29-48)53-36-22-34-51(44-53)61-55-38-16-18-40-57(55)62(58-41-19-17-39-56(58)61)52-35-23-37-54(45-52)69-70-59-42-20-21-43-60(59)71-69/h1-45H
InChIKeyPGHUAZBANQDACD-UHFFFAOYSA-N
MW920.19 g/mol
LogP19.61
Rot. Bonds9

About 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole

2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 155788382) has the molecular formula C69H45NS and a molecular weight of 920.19 g/mol. Its IUPAC name is 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
PubChem CID155788382
Molecular FormulaC69H45NS
Molecular Weight920.19 g/mol
Exact Mass919.33
IUPAC Name2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(-c4c5ccccc5c(-c5cccc(-c6nc7ccccc7s6)c5)c5ccccc45)c3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C69H45NS/c1-6-24-46(25-7-1)63-64(47-26-8-2-9-27-47)66(49-30-12-4-13-31-49)68(67(50-32-14-5-15-33-50)65(63)48-28-10-3-11-29-48)53-36-22-34-51(44-53)61-55-38-16-18-40-57(55)62(58-41-19-17-39-56(58)61)52-35-23-37-54(45-52)69-70-59-42-20-21-43-60(59)71-69/h1-45H
InChIKeyPGHUAZBANQDACD-UHFFFAOYSA-N
XLogP19.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.19
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole
CID 58480026
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine
CID 164705957
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
[9,10-bis[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-2-yl]-trimethyl-λ4-sulfane
CID 145482244
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
11-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
CID 138661918
11-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662837

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole (CID 155788382) is 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(-c4c5ccccc5c(-c5cccc(-c6nc7ccccc7s6)c5)c5ccccc45)c3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?
The InChIKey is PGHUAZBANQDACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45NS/c1-6-24-46(25-7-1)63-64(47-26-8-2-9-27-47)66(49-30-12-4-13-31-49)68(67(50-32-14-5-15-33-50)65(63)48-28-10-3-11-29-48)53-36-22-34-51(44-53)61-55-38-16-18-40-57(55)62(58-41-19-17-39-56(58)61)52-35-23-37-54(45-52)69-70-59-42-20-21-43-60(59)71-69/h1-45H.
What are the key properties of 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 920.19 g/mol, XLogP of 19.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 155788382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).