5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol

C47H28N2OS — CID 71036773

IUPAC5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
SMILESOc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc42)c2ccccc2-3)c2cccnc12
InChIInChI=1S/C47H28N2OS/c50-43-24-23-32(37-10-7-25-48-45(37)43)31-20-22-36-34-9-2-4-12-39(34)47(41(36)27-31)38-11-3-1-8-33(38)35-21-19-30(26-40(35)47)28-15-17-29(18-16-28)46-49-42-13-5-6-14-44(42)51-46/h1-27,50H
InChIKeyHPCSRYGVKQALIK-UHFFFAOYSA-N
MW668.82 g/mol
LogP11.89
Rot. Bonds3

About 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol

5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol (PubChem CID 71036773) has the molecular formula C47H28N2OS and a molecular weight of 668.82 g/mol. Its IUPAC name is 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
PubChem CID71036773
Molecular FormulaC47H28N2OS
Molecular Weight668.82 g/mol
Exact Mass668.19
IUPAC Name5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
SMILESOc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc42)c2ccccc2-3)c2cccnc12
InChIInChI=1S/C47H28N2OS/c50-43-24-23-32(37-10-7-25-48-45(37)43)31-20-22-36-34-9-2-4-12-39(34)47(41(36)27-31)38-11-3-1-8-33(38)35-21-19-30(26-40(35)47)28-15-17-29(18-16-28)46-49-42-13-5-6-14-44(42)51-46/h1-27,50H
InChIKeyHPCSRYGVKQALIK-UHFFFAOYSA-N
XLogP11.89
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol?
The IUPAC name of 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol (CID 71036773) is 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol.
What is the SMILES notation for 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol?
The canonical SMILES for 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol is Oc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc42)c2ccccc2-3)c2cccnc12.
What is the InChIKey of 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol?
The InChIKey is HPCSRYGVKQALIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2OS/c50-43-24-23-32(37-10-7-25-48-45(37)43)31-20-22-36-34-9-2-4-12-39(34)47(41(36)27-31)38-11-3-1-8-33(38)35-21-19-30(26-40(35)47)28-15-17-29(18-16-28)46-49-42-13-5-6-14-44(42)51-46/h1-27,50H.
What are the key properties of 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol?
5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol has a molecular weight of 668.82 g/mol, XLogP of 11.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol is sourced from PubChem (CID 71036773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).