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

C40H25N3O — CID 155766156

IUPAC2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccnn54)ccc32)cc1
InChIInChI=1S/C40H25N3O/c1-2-10-28(11-3-1)42-35-16-8-5-12-29(35)31-24-26(18-20-36(31)42)27-19-21-39-34(25-27)40(33-15-7-9-17-38(33)44-39)32-14-6-4-13-30(32)37-22-23-41-43(37)40/h1-25H
InChIKeyFHRXKSUEIFCOIS-UHFFFAOYSA-N
MW563.66 g/mol
LogP9.57
Rot. Bonds2

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

2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (PubChem CID 155766156) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].

Molecular Properties

Compound Name2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
PubChem CID155766156
Molecular FormulaC40H25N3O
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccnn54)ccc32)cc1
InChIInChI=1S/C40H25N3O/c1-2-10-28(11-3-1)42-35-16-8-5-12-29(35)31-24-26(18-20-36(31)42)27-19-21-39-34(25-27)40(33-15-7-9-17-38(33)44-39)32-14-6-4-13-30(32)37-22-23-41-43(37)40/h1-25H
InChIKeyFHRXKSUEIFCOIS-UHFFFAOYSA-N
XLogP9.57
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The IUPAC name of 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] (CID 155766156) is 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene].
What is the SMILES notation for 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The canonical SMILES for 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccnn54)ccc32)cc1.
What is the InChIKey of 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
The InChIKey is FHRXKSUEIFCOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c1-2-10-28(11-3-1)42-35-16-8-5-12-29(35)31-24-26(18-20-36(31)42)27-19-21-39-34(25-27)40(33-15-7-9-17-38(33)44-39)32-14-6-4-13-30(32)37-22-23-41-43(37)40/h1-25H.
What are the key properties of 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene]?
2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] has a molecular weight of 563.66 g/mol, XLogP of 9.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(9-phenylcarbazol-3-yl)spiro[pyrazolo[5,1-a]isoindole-5,9'-xanthene] is sourced from PubChem (CID 155766156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).