2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole

C74H42N6S4 — CID 139455068

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc(-c4ccc(-c5nc6cc(-c7ccc8nc(-c9cc(-c%10ccc(-c%11ccnc%12ccccc%11%12)cc%10)cc(-c%10nc%11ccccc%11s%10)c9)sc8c7)ccc6c6ccccc56)cc4)cc(-c4nc5ccccc5s4)c3)nc2c1
InChIInChI=1S/C74H42N6S4/c1-2-13-59-56(11-1)58-31-29-47(41-65(58)76-70(59)46-27-23-44(24-28-46)50-36-51(71-77-61-15-5-8-18-66(61)81-71)39-52(37-50)72-78-62-16-6-9-19-67(62)82-72)48-30-32-64-69(42-48)84-74(80-64)54-38-49(35-53(40-54)73-79-63-17-7-10-20-68(63)83-73)43-21-25-45(26-22-43)55-33-34-75-60-14-4-3-12-57(55)60/h1-42H
InChIKeyQFIRIVYAZYCKSS-UHFFFAOYSA-N
MW1143.46 g/mol
LogP21.38
Rot. Bonds9

About 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole (PubChem CID 139455068) has the molecular formula C74H42N6S4 and a molecular weight of 1143.46 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole
PubChem CID139455068
Molecular FormulaC74H42N6S4
Molecular Weight1143.46 g/mol
Exact Mass1142.24
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc(-c4ccc(-c5nc6cc(-c7ccc8nc(-c9cc(-c%10ccc(-c%11ccnc%12ccccc%11%12)cc%10)cc(-c%10nc%11ccccc%11s%10)c9)sc8c7)ccc6c6ccccc56)cc4)cc(-c4nc5ccccc5s4)c3)nc2c1
InChIInChI=1S/C74H42N6S4/c1-2-13-59-56(11-1)58-31-29-47(41-65(58)76-70(59)46-27-23-44(24-28-46)50-36-51(71-77-61-15-5-8-18-66(61)81-71)39-52(37-50)72-78-62-16-6-9-19-67(62)82-72)48-30-32-64-69(42-48)84-74(80-64)54-38-49(35-53(40-54)73-79-63-17-7-10-20-68(63)83-73)43-21-25-45(26-22-43)55-33-34-75-60-14-4-3-12-57(55)60/h1-42H
InChIKeyQFIRIVYAZYCKSS-UHFFFAOYSA-N
XLogP21.38
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.46
LogP ≤ 521.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole (CID 139455068) is 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole is c1ccc2sc(-c3cc(-c4ccc(-c5nc6cc(-c7ccc8nc(-c9cc(-c%10ccc(-c%11ccnc%12ccccc%11%12)cc%10)cc(-c%10nc%11ccccc%11s%10)c9)sc8c7)ccc6c6ccccc56)cc4)cc(-c4nc5ccccc5s4)c3)nc2c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole?
The InChIKey is QFIRIVYAZYCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N6S4/c1-2-13-59-56(11-1)58-31-29-47(41-65(58)76-70(59)46-27-23-44(24-28-46)50-36-51(71-77-61-15-5-8-18-66(61)81-71)39-52(37-50)72-78-62-16-6-9-19-67(62)82-72)48-30-32-64-69(42-48)84-74(80-64)54-38-49(35-53(40-54)73-79-63-17-7-10-20-68(63)83-73)43-21-25-45(26-22-43)55-33-34-75-60-14-4-3-12-57(55)60/h1-42H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole has a molecular weight of 1143.46 g/mol, XLogP of 21.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-(4-quinolin-4-ylphenyl)phenyl]-6-[6-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]phenyl]phenanthridin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 139455068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).