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

C52H32N4O — CID 155766163

IUPAC2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccnn54)ccc32)cc1
InChIInChI=1S/C52H32N4O/c1-2-12-35(13-3-1)54-45-19-9-5-14-37(45)40-30-33(22-25-47(40)54)34-23-26-48-41(31-34)38-15-6-10-20-46(38)55(48)36-24-27-51-44(32-36)52(43-18-8-11-21-50(43)57-51)42-17-7-4-16-39(42)49-28-29-53-56(49)52/h1-32H
InChIKeyJSKKMFYEIMNTIX-UHFFFAOYSA-N
MW728.86 g/mol
LogP12.67
Rot. Bonds3

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

2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (PubChem CID 155766163) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].

Molecular Properties

Compound Name2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
PubChem CID155766163
Molecular FormulaC52H32N4O
Molecular Weight728.86 g/mol
Exact Mass728.26
IUPAC Name2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccnn54)ccc32)cc1
InChIInChI=1S/C52H32N4O/c1-2-12-35(13-3-1)54-45-19-9-5-14-37(45)40-30-33(22-25-47(40)54)34-23-26-48-41(31-34)38-15-6-10-20-46(38)55(48)36-24-27-51-44(32-36)52(43-18-8-11-21-50(43)57-51)42-17-7-4-16-39(42)49-28-29-53-56(49)52/h1-32H
InChIKeyJSKKMFYEIMNTIX-UHFFFAOYSA-N
XLogP12.67
TPSA36.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The IUPAC name of 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (CID 155766163) is 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].
What is the SMILES notation for 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The canonical SMILES for 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccnn54)ccc32)cc1.
What is the InChIKey of 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The InChIKey is JSKKMFYEIMNTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-2-12-35(13-3-1)54-45-19-9-5-14-37(45)40-30-33(22-25-47(40)54)34-23-26-48-41(31-34)38-15-6-10-20-46(38)55(48)36-24-27-51-44(32-36)52(43-18-8-11-21-50(43)57-51)42-17-7-4-16-39(42)49-28-29-53-56(49)52/h1-32H.
What are the key properties of 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] has a molecular weight of 728.86 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is sourced from PubChem (CID 155766163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).