2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole

C84H48N6O2S2 — CID 139454998

IUPAC2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cnc(-c3ccc4c(c3)-c3cc(-c5ncc(-c6cccc(-c7ccc8nc(-c9ccc%10c(c9)-c9cc(-c%11nc%12ccccc%12s%11)ccc9C%109c%10ccccc%10Oc%10ccccc%109)sc8c7)c6)cn5)ccc3C43c4ccccc4Oc4ccccc43)nc2)cc1
InChIInChI=1S/C84H48N6O2S2/c1-2-15-49(16-3-1)57-45-85-79(86-46-57)53-29-34-63-59(40-53)60-41-54(30-35-64(60)83(63)67-19-4-9-24-73(67)91-74-25-10-5-20-68(74)83)80-87-47-58(48-88-80)51-18-14-17-50(39-51)52-33-38-72-78(44-52)94-82(90-72)56-32-37-66-62(43-56)61-42-55(81-89-71-23-8-13-28-77(71)93-81)31-36-65(61)84(66)69-21-6-11-26-75(69)92-76-27-12-7-22-70(76)84/h1-48H
InChIKeyIVRHGRHIUNBQOD-UHFFFAOYSA-N
MW1237.48 g/mol
LogP21.09
Rot. Bonds7

About 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole (PubChem CID 139454998) has the molecular formula C84H48N6O2S2 and a molecular weight of 1237.48 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole
PubChem CID139454998
Molecular FormulaC84H48N6O2S2
Molecular Weight1237.48 g/mol
Exact Mass1236.33
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cnc(-c3ccc4c(c3)-c3cc(-c5ncc(-c6cccc(-c7ccc8nc(-c9ccc%10c(c9)-c9cc(-c%11nc%12ccccc%12s%11)ccc9C%109c%10ccccc%10Oc%10ccccc%109)sc8c7)c6)cn5)ccc3C43c4ccccc4Oc4ccccc43)nc2)cc1
InChIInChI=1S/C84H48N6O2S2/c1-2-15-49(16-3-1)57-45-85-79(86-46-57)53-29-34-63-59(40-53)60-41-54(30-35-64(60)83(63)67-19-4-9-24-73(67)91-74-25-10-5-20-68(74)83)80-87-47-58(48-88-80)51-18-14-17-50(39-51)52-33-38-72-78(44-52)94-82(90-72)56-32-37-66-62(43-56)61-42-55(81-89-71-23-8-13-28-77(71)93-81)31-36-65(61)84(66)69-21-6-11-26-75(69)92-76-27-12-7-22-70(76)84/h1-48H
InChIKeyIVRHGRHIUNBQOD-UHFFFAOYSA-N
XLogP21.09
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.48
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole (CID 139454998) is 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2cnc(-c3ccc4c(c3)-c3cc(-c5ncc(-c6cccc(-c7ccc8nc(-c9ccc%10c(c9)-c9cc(-c%11nc%12ccccc%12s%11)ccc9C%109c%10ccccc%10Oc%10ccccc%109)sc8c7)c6)cn5)ccc3C43c4ccccc4Oc4ccccc43)nc2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole?
The InChIKey is IVRHGRHIUNBQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N6O2S2/c1-2-15-49(16-3-1)57-45-85-79(86-46-57)53-29-34-63-59(40-53)60-41-54(30-35-64(60)83(63)67-19-4-9-24-73(67)91-74-25-10-5-20-68(74)83)80-87-47-58(48-88-80)51-18-14-17-50(39-51)52-33-38-72-78(44-52)94-82(90-72)56-32-37-66-62(43-56)61-42-55(81-89-71-23-8-13-28-77(71)93-81)31-36-65(61)84(66)69-21-6-11-26-75(69)92-76-27-12-7-22-70(76)84/h1-48H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole has a molecular weight of 1237.48 g/mol, XLogP of 21.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-[3-[2-[6-(5-phenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]pyrimidin-5-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139454998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).