9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one

C57H37NOS — CID 164850130

IUPAC9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one
SMILESO=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)(c1ccccc1)c1ccc(-n2c4ccccc4c4ccccc42)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H37NOS/c59-55-45-29-15-18-32-53(45)60-54-37-50-49(36-46(54)55)56(38-19-5-1-6-20-38,39-21-7-2-8-22-39)47-34-33-42(58-51-30-16-13-27-43(51)44-28-14-17-31-52(44)58)35-48(47)57(50,40-23-9-3-10-24-40)41-25-11-4-12-26-41/h1-37H
InChIKeyAQMSXCVGMRNPOJ-UHFFFAOYSA-N
MW784.00 g/mol
LogP13.59
Rot. Bonds5

About 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one

9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one (PubChem CID 164850130) has the molecular formula C57H37NOS and a molecular weight of 784.00 g/mol. Its IUPAC name is 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one
PubChem CID164850130
Molecular FormulaC57H37NOS
Molecular Weight784.00 g/mol
Exact Mass783.26
IUPAC Name9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one
SMILESO=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)(c1ccccc1)c1ccc(-n2c4ccccc4c4ccccc42)cc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H37NOS/c59-55-45-29-15-18-32-53(45)60-54-37-50-49(36-46(54)55)56(38-19-5-1-6-20-38,39-21-7-2-8-22-39)47-34-33-42(58-51-30-16-13-27-43(51)44-28-14-17-31-52(44)58)35-48(47)57(50,40-23-9-3-10-24-40)41-25-11-4-12-26-41/h1-37H
InChIKeyAQMSXCVGMRNPOJ-UHFFFAOYSA-N
XLogP13.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one (CID 164850130) is 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one is O=c1c2ccccc2sc2cc3c(cc12)C(c1ccccc1)(c1ccccc1)c1ccc(-n2c4ccccc4c4ccccc42)cc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is AQMSXCVGMRNPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NOS/c59-55-45-29-15-18-32-53(45)60-54-37-50-49(36-46(54)55)56(38-19-5-1-6-20-38,39-21-7-2-8-22-39)47-34-33-42(58-51-30-16-13-27-43(51)44-28-14-17-31-52(44)58)35-48(47)57(50,40-23-9-3-10-24-40)41-25-11-4-12-26-41/h1-37H.
What are the key properties of 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one?
9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 784.00 g/mol, XLogP of 13.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-7,7,12,12-tetraphenylnaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 164850130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).