2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole

C56H32F2N2S2 — CID 58846900

IUPAC2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole
SMILESFc1ccc(-c2c3ccccc3c(-c3ccc(F)cc3)c3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c23)cc1
InChIInChI=1S/C56H32F2N2S2/c57-39-29-25-35(26-30-39)51-43-11-3-4-12-44(43)52(36-27-31-40(58)32-28-36)54-50(34-19-23-38(24-20-34)56-60-46-14-6-8-16-48(46)62-56)42-10-2-1-9-41(42)49(53(51)54)33-17-21-37(22-18-33)55-59-45-13-5-7-15-47(45)61-55/h1-32H
InChIKeyRMYXGMQSIGPMPL-UHFFFAOYSA-N
MW835.02 g/mol
LogP16.65
Rot. Bonds6

About 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole

2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole (PubChem CID 58846900) has the molecular formula C56H32F2N2S2 and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole
PubChem CID58846900
Molecular FormulaC56H32F2N2S2
Molecular Weight835.02 g/mol
Exact Mass834.20
IUPAC Name2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole
SMILESFc1ccc(-c2c3ccccc3c(-c3ccc(F)cc3)c3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c23)cc1
InChIInChI=1S/C56H32F2N2S2/c57-39-29-25-35(26-30-39)51-43-11-3-4-12-44(43)52(36-27-31-40(58)32-28-36)54-50(34-19-23-38(24-20-34)56-60-46-14-6-8-16-48(46)62-56)42-10-2-1-9-41(42)49(53(51)54)33-17-21-37(22-18-33)55-59-45-13-5-7-15-47(45)61-55/h1-32H
InChIKeyRMYXGMQSIGPMPL-UHFFFAOYSA-N
XLogP16.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole (CID 58846900) is 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole is Fc1ccc(-c2c3ccccc3c(-c3ccc(F)cc3)c3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c23)cc1.
What is the InChIKey of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole?
The InChIKey is RMYXGMQSIGPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F2N2S2/c57-39-29-25-35(26-30-39)51-43-11-3-4-12-44(43)52(36-27-31-40(58)32-28-36)54-50(34-19-23-38(24-20-34)56-60-46-14-6-8-16-48(46)62-56)42-10-2-1-9-41(42)49(53(51)54)33-17-21-37(22-18-33)55-59-45-13-5-7-15-47(45)61-55/h1-32H.
What are the key properties of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole?
2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole has a molecular weight of 835.02 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[4-(1,3-benzothiazol-2-yl)phenyl]-6,11-bis(4-fluorophenyl)tetracen-5-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58846900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).