9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole

C48H30N2O2 — CID 118698384

IUPAC9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5Oc5cc(-c6ccccn6)ccc54)cccc32)cc1
InChIInChI=1S/C48H30N2O2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)47-34(16-12-21-42(47)50)31-24-26-38-45(29-31)51-43-22-8-5-17-36(43)48(38)37-18-6-9-23-44(37)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-30H
InChIKeyVQMUNGBXJUSFFR-UHFFFAOYSA-N
MW666.78 g/mol
LogP12.11
Rot. Bonds3

About 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole

9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole (PubChem CID 118698384) has the molecular formula C48H30N2O2 and a molecular weight of 666.78 g/mol. Its IUPAC name is 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole
PubChem CID118698384
Molecular FormulaC48H30N2O2
Molecular Weight666.78 g/mol
Exact Mass666.23
IUPAC Name9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5Oc5cc(-c6ccccn6)ccc54)cccc32)cc1
InChIInChI=1S/C48H30N2O2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)47-34(16-12-21-42(47)50)31-24-26-38-45(29-31)51-43-22-8-5-17-36(43)48(38)37-18-6-9-23-44(37)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-30H
InChIKeyVQMUNGBXJUSFFR-UHFFFAOYSA-N
XLogP12.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole?
The IUPAC name of 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole (CID 118698384) is 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole.
What is the SMILES notation for 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole?
The canonical SMILES for 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole is c1ccc(-n2c3ccccc3c3c(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5Oc5cc(-c6ccccn6)ccc54)cccc32)cc1.
What is the InChIKey of 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole?
The InChIKey is VQMUNGBXJUSFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)47-34(16-12-21-42(47)50)31-24-26-38-45(29-31)51-43-22-8-5-17-36(43)48(38)37-18-6-9-23-44(37)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-30H.
What are the key properties of 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole?
9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole has a molecular weight of 666.78 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-4-(3'-pyridin-2-yl-9,9'-spirobi[xanthene]-3-yl)carbazole is sourced from PubChem (CID 118698384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).