6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one

C45H31NO2 — CID 165377171

IUPAC6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one
SMILESCc1cccc2c3cccc(C)c3n(-c3ccc(-c4ccc5c(=O)c6cc(-c7ccccc7)c(-c7ccccc7)cc6oc5c4)cc3)c12
InChIInChI=1S/C45H31NO2/c1-28-11-9-17-35-36-18-10-12-29(2)44(36)46(43(28)35)34-22-19-30(20-23-34)33-21-24-37-41(25-33)48-42-27-39(32-15-7-4-8-16-32)38(26-40(42)45(37)47)31-13-5-3-6-14-31/h3-27H,1-2H3
InChIKeyYIAVXRNBSBDKIF-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.66
Rot. Bonds4

About 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one

6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one (PubChem CID 165377171) has the molecular formula C45H31NO2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one.

Molecular Properties

Compound Name6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one
PubChem CID165377171
Molecular FormulaC45H31NO2
Molecular Weight617.75 g/mol
Exact Mass617.24
IUPAC Name6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one
SMILESCc1cccc2c3cccc(C)c3n(-c3ccc(-c4ccc5c(=O)c6cc(-c7ccccc7)c(-c7ccccc7)cc6oc5c4)cc3)c12
InChIInChI=1S/C45H31NO2/c1-28-11-9-17-35-36-18-10-12-29(2)44(36)46(43(28)35)34-22-19-30(20-23-34)33-21-24-37-41(25-33)48-42-27-39(32-15-7-4-8-16-32)38(26-40(42)45(37)47)31-13-5-3-6-14-31/h3-27H,1-2H3
InChIKeyYIAVXRNBSBDKIF-UHFFFAOYSA-N
XLogP11.66
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 511.66
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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Related Compounds

3-[3-(1,8-dimethylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377193
2-[4-(1,8-diphenylcarbazol-9-yl)phenyl]xanthen-9-one
CID 165377181
3-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylxanthen-9-one
CID 165377258
7-(1,8-dimethylcarbazol-9-yl)-14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,21-dione
CID 164758629
2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-6-phenylxanthen-9-one
CID 146175877
3-[4-(2-carbazol-9-yl-7-phenylcarbazol-9-yl)phenyl]xanthen-9-one
CID 142288913
9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-1-phenylcarbazole
CID 163676020
6-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)xanthen-9-one
CID 146175933
9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-1,8-dimethylcarbazole;9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-3,6-dimethylcarbazole;9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-1-methylcarbazole;9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-1-phenylcarbazole;9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-2-phenylcarbazole;3,6-ditert-butyl-9-[4-(4-dibenzofuran-3-ylphenyl)phenyl]carbazole
CID 163676016
2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-7-phenylxanthen-9-one
CID 146175878
3-[4-(1,8-dimethyl-9H-fluoren-9-yl)phenyl]xanthen-9-one
CID 165377177
2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one
CID 165377182

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one?
The IUPAC name of 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one (CID 165377171) is 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one.
What is the SMILES notation for 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one?
The canonical SMILES for 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one is Cc1cccc2c3cccc(C)c3n(-c3ccc(-c4ccc5c(=O)c6cc(-c7ccccc7)c(-c7ccccc7)cc6oc5c4)cc3)c12.
What is the InChIKey of 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one?
The InChIKey is YIAVXRNBSBDKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO2/c1-28-11-9-17-35-36-18-10-12-29(2)44(36)46(43(28)35)34-22-19-30(20-23-34)33-21-24-37-41(25-33)48-42-27-39(32-15-7-4-8-16-32)38(26-40(42)45(37)47)31-13-5-3-6-14-31/h3-27H,1-2H3.
What are the key properties of 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one?
6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one has a molecular weight of 617.75 g/mol, XLogP of 11.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-2,3-diphenylxanthen-9-one is sourced from PubChem (CID 165377171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).