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

C46H28N4O — CID 155766141

IUPAC3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc1C21c2ccccc2-c2ccnn21
InChIInChI=1S/C46H28N4O/c1-5-15-36-34(14-1)43-25-26-47-50(43)46(36)37-16-6-10-20-44(37)51-45-28-30(21-23-38(45)46)49-41-19-9-4-13-33(41)35-27-29(22-24-42(35)49)48-39-17-7-2-11-31(39)32-12-3-8-18-40(32)48/h1-28H
InChIKeyVAFRKVSCSALTKS-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.00
Rot. Bonds2

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

3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (PubChem CID 155766141) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].

Molecular Properties

Compound Name3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
PubChem CID155766141
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc1C21c2ccccc2-c2ccnn21
InChIInChI=1S/C46H28N4O/c1-5-15-36-34(14-1)43-25-26-47-50(43)46(36)37-16-6-10-20-44(37)51-45-28-30(21-23-38(45)46)49-41-19-9-4-13-33(41)35-27-29(22-24-42(35)49)48-39-17-7-2-11-31(39)32-12-3-8-18-40(32)48/h1-28H
InChIKeyVAFRKVSCSALTKS-UHFFFAOYSA-N
XLogP11.00
TPSA36.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The IUPAC name of 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (CID 155766141) is 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].
What is the SMILES notation for 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The canonical SMILES for 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc1C21c2ccccc2-c2ccnn21.
What is the InChIKey of 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The InChIKey is VAFRKVSCSALTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-5-15-36-34(14-1)43-25-26-47-50(43)46(36)37-16-6-10-20-44(37)51-45-28-30(21-23-38(45)46)49-41-19-9-4-13-33(41)35-27-29(22-24-42(35)49)48-39-17-7-2-11-31(39)32-12-3-8-18-40(32)48/h1-28H.
What are the key properties of 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] has a molecular weight of 652.76 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-carbazol-9-ylcarbazol-9-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is sourced from PubChem (CID 155766141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).