9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole

C48H30N2O2 — CID 118698513

IUPAC9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole
SMILESc1cncc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1
InChIInChI=1S/C48H30N2O2/c1-5-18-42-36(14-1)37-15-2-6-19-43(37)50(42)35-23-25-41-47(29-35)52-45-21-8-4-17-39(45)48(41)38-16-3-7-20-44(38)51-46-28-33(22-24-40(46)48)31-11-9-12-32(27-31)34-13-10-26-49-30-34/h1-30H
InChIKeyCRZRYWVBVQXXJI-UHFFFAOYSA-N
MW666.78 g/mol
LogP12.11
Rot. Bonds3

About 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole

9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole (PubChem CID 118698513) has the molecular formula C48H30N2O2 and a molecular weight of 666.78 g/mol. Its IUPAC name is 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole.

Molecular Properties

Compound Name9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole
PubChem CID118698513
Molecular FormulaC48H30N2O2
Molecular Weight666.78 g/mol
Exact Mass666.23
IUPAC Name9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole
SMILESc1cncc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1
InChIInChI=1S/C48H30N2O2/c1-5-18-42-36(14-1)37-15-2-6-19-43(37)50(42)35-23-25-41-47(29-35)52-45-21-8-4-17-39(45)48(41)38-16-3-7-20-44(38)51-46-28-33(22-24-40(46)48)31-11-9-12-32(27-31)34-13-10-26-49-30-34/h1-30H
InChIKeyCRZRYWVBVQXXJI-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-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
The IUPAC name of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole (CID 118698513) is 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole.
What is the SMILES notation for 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
The canonical SMILES for 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole is c1cncc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1.
What is the InChIKey of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
The InChIKey is CRZRYWVBVQXXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O2/c1-5-18-42-36(14-1)37-15-2-6-19-43(37)50(42)35-23-25-41-47(29-35)52-45-21-8-4-17-39(45)48(41)38-16-3-7-20-44(38)51-46-28-33(22-24-40(46)48)31-11-9-12-32(27-31)34-13-10-26-49-30-34/h1-30H.
What are the key properties of 9-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole?
9-[3-(3-pyridin-3-ylphenyl)-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-[3-(3-pyridin-3-ylphenyl)-9,9'-spirobi[xanthene]-3'-yl]carbazole is sourced from PubChem (CID 118698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).