3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one

C49H29N3O2 — CID 121337025

IUPAC3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc12
InChIInChI=1S/C49H29N3O2/c53-49-37-15-5-10-20-47(37)54-48-29-32(21-24-38(48)49)52-45-25-22-30(50-41-16-6-1-11-33(41)34-12-2-7-17-42(34)50)27-39(45)40-28-31(23-26-46(40)52)51-43-18-8-3-13-35(43)36-14-4-9-19-44(36)51/h1-29H
InChIKeyYNNYPYHWNPBCOH-UHFFFAOYSA-N
MW691.79 g/mol
LogP12.24
Rot. Bonds3

About 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one

3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one (PubChem CID 121337025) has the molecular formula C49H29N3O2 and a molecular weight of 691.79 g/mol. Its IUPAC name is 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one.

Molecular Properties

Compound Name3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one
PubChem CID121337025
Molecular FormulaC49H29N3O2
Molecular Weight691.79 g/mol
Exact Mass691.23
IUPAC Name3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc12
InChIInChI=1S/C49H29N3O2/c53-49-37-15-5-10-20-47(37)54-48-29-32(21-24-38(48)49)52-45-25-22-30(50-41-16-6-1-11-33(41)34-12-2-7-17-42(34)50)27-39(45)40-28-31(23-26-46(40)52)51-43-18-8-3-13-35(43)36-14-4-9-19-44(36)51/h1-29H
InChIKeyYNNYPYHWNPBCOH-UHFFFAOYSA-N
XLogP12.24
TPSA45.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one?
The IUPAC name of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one (CID 121337025) is 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one.
What is the SMILES notation for 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one?
The canonical SMILES for 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one is O=c1c2ccccc2oc2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc12.
What is the InChIKey of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one?
The InChIKey is YNNYPYHWNPBCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O2/c53-49-37-15-5-10-20-47(37)54-48-29-32(21-24-38(48)49)52-45-25-22-30(50-41-16-6-1-11-33(41)34-12-2-7-17-42(34)50)27-39(45)40-28-31(23-26-46(40)52)51-43-18-8-3-13-35(43)36-14-4-9-19-44(36)51/h1-29H.
What are the key properties of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one?
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one has a molecular weight of 691.79 g/mol, XLogP of 12.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]xanthen-9-one is sourced from PubChem (CID 121337025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).