7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one

C48H36N2O2 — CID 146176029

IUPAC7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one
SMILESCc1cc2oc3ccc(-c4ccc(N5c6ccccc6C(C)(C)c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)cc3c(=O)c2cc1C
InChIInChI=1S/C48H36N2O2/c1-29-26-36-44(27-30(29)2)52-43-25-20-32(28-37(43)47(36)51)31-18-21-34(22-19-31)50-40-17-11-9-15-38(40)48(3,4)46-42(50)24-23-41-45(46)35-14-8-10-16-39(35)49(41)33-12-6-5-7-13-33/h5-28H,1-4H3
InChIKeyCODAAUPGVRNYOR-UHFFFAOYSA-N
MW672.83 g/mol
LogP12.44
Rot. Bonds3

About 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one

7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one (PubChem CID 146176029) has the molecular formula C48H36N2O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one.

Molecular Properties

Compound Name7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one
PubChem CID146176029
Molecular FormulaC48H36N2O2
Molecular Weight672.83 g/mol
Exact Mass672.28
IUPAC Name7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one
SMILESCc1cc2oc3ccc(-c4ccc(N5c6ccccc6C(C)(C)c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)cc3c(=O)c2cc1C
InChIInChI=1S/C48H36N2O2/c1-29-26-36-44(27-30(29)2)52-43-25-20-32(28-37(43)47(36)51)31-18-21-34(22-19-31)50-40-17-11-9-15-38(40)48(3,4)46-42(50)24-23-41-45(46)35-14-8-10-16-39(35)49(41)33-12-6-5-7-13-33/h5-28H,1-4H3
InChIKeyCODAAUPGVRNYOR-UHFFFAOYSA-N
XLogP12.44
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one with MolForge

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Related Compounds

3-[4-[3,6-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]xanthen-9-one
CID 142288428
2-phenyl-7-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)xanthen-9-one
CID 168812429
3-(13,13-dimethyl-[1]benzothiolo[3,2-a]acridin-8-yl)-6-phenylxanthen-9-one
CID 146175903
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
6-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)xanthen-9-one
CID 146175933
8-[4-(9,9-dimethylacridin-10-yl)phenyl]-10,10-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]indole
CID 121274988
10,10-dimethyl-3-[4-[10-phenyl-2-(9-phenylcarbazol-3-yl)-8-(3-phenylphenyl)phenazin-5-yl]phenyl]anthracen-9-one
CID 142287992
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-2-(9-phenylcarbazol-3-yl)acridine
CID 118528312
2-(10-dibenzofuran-2-yl-9,9-dimethylacridin-2-yl)-9,9-dimethyl-10-phenylacridine
CID 70936026
2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057
3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzofuran-1-yl)carbazole
CID 164821289
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458

Frequently Asked Questions

What is the IUPAC name of 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one?
The IUPAC name of 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one (CID 146176029) is 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one.
What is the SMILES notation for 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one?
The canonical SMILES for 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one is Cc1cc2oc3ccc(-c4ccc(N5c6ccccc6C(C)(C)c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)cc3c(=O)c2cc1C.
What is the InChIKey of 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one?
The InChIKey is CODAAUPGVRNYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2/c1-29-26-36-44(27-30(29)2)52-43-25-20-32(28-37(43)47(36)51)31-18-21-34(22-19-31)50-40-17-11-9-15-38(40)48(3,4)46-42(50)24-23-41-45(46)35-14-8-10-16-39(35)49(41)33-12-6-5-7-13-33/h5-28H,1-4H3.
What are the key properties of 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one?
7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one has a molecular weight of 672.83 g/mol, XLogP of 12.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(13,13-dimethyl-8-phenylindolo[3,2-a]acridin-5-yl)phenyl]-2,3-dimethylxanthen-9-one is sourced from PubChem (CID 146176029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).