2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]

C58H35N5O — CID 155766165

IUPAC2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1C21c2ccccc2-c2ccnn21
InChIInChI=1S/C58H35N5O/c1-6-18-46-43(17-1)55-31-32-59-63(55)58(46)47-19-7-12-24-56(47)64-57-30-27-38(35-48(57)58)62-53-28-25-36(60-49-20-8-2-13-39(49)40-14-3-9-21-50(40)60)33-44(53)45-34-37(26-29-54(45)62)61-51-22-10-4-15-41(51)42-16-5-11-23-52(42)61/h1-35H
InChIKeyZUUSZZWXARYDRY-UHFFFAOYSA-N
MW817.95 g/mol
LogP14.10
Rot. Bonds3

About 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]

2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (PubChem CID 155766165) has the molecular formula C58H35N5O and a molecular weight of 817.95 g/mol. Its IUPAC name is 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].

Molecular Properties

Compound Name2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
PubChem CID155766165
Molecular FormulaC58H35N5O
Molecular Weight817.95 g/mol
Exact Mass817.28
IUPAC Name2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1C21c2ccccc2-c2ccnn21
InChIInChI=1S/C58H35N5O/c1-6-18-46-43(17-1)55-31-32-59-63(55)58(46)47-19-7-12-24-56(47)64-57-30-27-38(35-48(57)58)62-53-28-25-36(60-49-20-8-2-13-39(49)40-14-3-9-21-50(40)60)33-44(53)45-34-37(26-29-54(45)62)61-51-22-10-4-15-41(51)42-16-5-11-23-52(42)61/h1-35H
InChIKeyZUUSZZWXARYDRY-UHFFFAOYSA-N
XLogP14.10
TPSA41.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The IUPAC name of 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (CID 155766165) is 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].
What is the SMILES notation for 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The canonical SMILES for 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is c1ccc2c(c1)Oc1ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1C21c2ccccc2-c2ccnn21.
What is the InChIKey of 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The InChIKey is ZUUSZZWXARYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5O/c1-6-18-46-43(17-1)55-31-32-59-63(55)58(46)47-19-7-12-24-56(47)64-57-30-27-38(35-48(57)58)62-53-28-25-36(60-49-20-8-2-13-39(49)40-14-3-9-21-50(40)60)33-44(53)45-34-37(26-29-54(45)62)61-51-22-10-4-15-41(51)42-16-5-11-23-52(42)61/h1-35H.
What are the key properties of 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] has a molecular weight of 817.95 g/mol, XLogP of 14.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3,6-di(carbazol-9-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is sourced from PubChem (CID 155766165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).