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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Related Compounds

3-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3-fluorocarbazol-9-yl)benzonitrile
CID 129291104
3-(9-Fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 129291269
2-(9-Ethyl-9h-carbazol-3-yl)-4h-chromen-4-one
CID 129886310
1-(2,3,6,7-Tetraphenylfuro[2,3-f]indol-5-yl)ethanone
CID 134947530
2,8-Di(9H-carbazol-9-yl)dibenzo[b,d]furan
CID 59348257
(8-(9H-Carbazol-9-yl)dibenzo[b,d]furan-2-yl)diphenylphosphine oxide
CID 101543939
N-([1,1'-biphenyl]-4-yl)-3'-(9H-carbazol-9-yl)-N-(4-(dibenzo[b,d]furan-4-yl)phenyl)-[1,1'-biphenyl]-4-amine
CID 118952247
N-naphthalen-2-yl-N-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]dibenzofuran-3-amine
CID 129085125
N-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 129085144
N-dibenzofuran-2-yl-9-phenyl-N-[4-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]carbazol-3-amine
CID 129092370
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129123770
9-Phenyl-2-[2-(9-phenylcarbazol-2-yl)dibenzofuran-4-yl]carbazole
CID 129127331

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).