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

C56H32F2N2S2 — CID 58846889

IUPAC2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole
SMILESFc1cc(-c2nc3ccccc3s2)ccc1-c1c2ccccc2c(-c2ccc(-c3nc4ccccc4s3)cc2F)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12
InChIInChI=1S/C56H32F2N2S2/c57-43-31-35(55-59-45-23-11-13-25-47(45)61-55)27-29-41(43)51-39-21-9-10-22-40(39)52(42-30-28-36(32-44(42)58)56-60-46-24-12-14-26-48(46)62-56)54-50(34-17-5-2-6-18-34)38-20-8-7-19-37(38)49(53(51)54)33-15-3-1-4-16-33/h1-32H
InChIKeyCKUTYTFQPBLVHB-UHFFFAOYSA-N
MW835.02 g/mol
LogP16.65
Rot. Bonds6

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

2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole (PubChem CID 58846889) 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)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole
PubChem CID58846889
Molecular FormulaC56H32F2N2S2
Molecular Weight835.02 g/mol
Exact Mass834.20
IUPAC Name2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole
SMILESFc1cc(-c2nc3ccccc3s2)ccc1-c1c2ccccc2c(-c2ccc(-c3nc4ccccc4s3)cc2F)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12
InChIInChI=1S/C56H32F2N2S2/c57-43-31-35(55-59-45-23-11-13-25-47(45)61-55)27-29-41(43)51-39-21-9-10-22-40(39)52(42-30-28-36(32-44(42)58)56-60-46-24-12-14-26-48(46)62-56)54-50(34-17-5-2-6-18-34)38-20-8-7-19-37(38)49(53(51)54)33-15-3-1-4-16-33/h1-32H
InChIKeyCKUTYTFQPBLVHB-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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Related Compounds

CID 588275
CID 588275
CID 57395970
CID 57395970
CID 122183838
CID 122183838
CID 12078532
CID 12078532
CID 52942774
CID 52942774
CID 72164925
CID 72164925
CID 72165063
CID 72165063
CID 72165066
CID 72165066
CID 72190476
CID 72190476
CID 72190480
CID 72190480
CID 72190481
CID 72190481
CID 52943904
CID 52943904

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole (CID 58846889) is 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole is Fc1cc(-c2nc3ccccc3s2)ccc1-c1c2ccccc2c(-c2ccc(-c3nc4ccccc4s3)cc2F)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12.
What is the InChIKey of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole?
The InChIKey is CKUTYTFQPBLVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F2N2S2/c57-43-31-35(55-59-45-23-11-13-25-47(45)61-55)27-29-41(43)51-39-21-9-10-22-40(39)52(42-30-28-36(32-44(42)58)56-60-46-24-12-14-26-48(46)62-56)54-50(34-17-5-2-6-18-34)38-20-8-7-19-37(38)49(53(51)54)33-15-3-1-4-16-33/h1-32H.
What are the key properties of 2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole?
2-[4-[12-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-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)-2-fluorophenyl]-6,11-diphenyltetracen-5-yl]-3-fluorophenyl]-1,3-benzothiazole is sourced from PubChem (CID 58846889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).