7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole

C37H27NO — CID 177127410

IUPAC7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3cccc4c3c3ccc5ccccc5c3n4-c3ccccc3)c([2H])c1C2(C)C
InChIInChI=1S/C37H27NO/c1-37(2)30-16-8-9-18-33(30)39-34-22-20-25(23-31(34)37)27-15-10-17-32-35(27)29-21-19-24-11-6-7-14-28(24)36(29)38(32)26-12-4-3-5-13-26/h3-23H,1-2H3/i8D,9D,16D,18D,20D,22D,23D
InChIKeyRMWRTKANBDVGJG-BJVZTMRXSA-N
MW508.67 g/mol
LogP10.04
Rot. Bonds2

About 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole

7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole (PubChem CID 177127410) has the molecular formula C37H27NO and a molecular weight of 508.67 g/mol. Its IUPAC name is 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole.

Molecular Properties

Compound Name7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
PubChem CID177127410
Molecular FormulaC37H27NO
Molecular Weight508.67 g/mol
Exact Mass508.25
IUPAC Name7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3cccc4c3c3ccc5ccccc5c3n4-c3ccccc3)c([2H])c1C2(C)C
InChIInChI=1S/C37H27NO/c1-37(2)30-16-8-9-18-33(30)39-34-22-20-25(23-31(34)37)27-15-10-17-32-35(27)29-21-19-24-11-6-7-14-28(24)36(29)38(32)26-12-4-3-5-13-26/h3-23H,1-2H3/i8D,9D,16D,18D,20D,22D,23D
InChIKeyRMWRTKANBDVGJG-BJVZTMRXSA-N
XLogP10.04
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[1,3,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,5-tetradeuteriophenyl)xanthen-2-yl]-11-phenylbenzo[a]carbazole
CID 177127333
11-phenyl-7-[2,3,5,6-tetradeuterio-4-(1,1',2,3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[fluorene-9,9'-xanthene]-2'-yl)phenyl]benzo[a]carbazole
CID 177126840
8-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
CID 177127406
4-(1,3,4,5,6,7,8-heptadeuterio-9,9-diphenylxanthen-2-yl)-9-phenylcarbazole
CID 177128060
11-phenyl-8-[2,3,5,6-tetradeuterio-4-(1,1',2,3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[fluorene-9,9'-xanthene]-2'-yl)phenyl]benzo[a]carbazole
CID 177128098
7-(9,9-diphenylxanthen-2-yl)-11-phenylbenzo[a]carbazole
CID 170038803
7-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-11-phenylbenzo[a]carbazole
CID 170037386
8-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-11-phenylbenzo[a]carbazole
CID 177126769
9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole
CID 177127059
3-(11-phenylbenzo[a]carbazol-7-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660260
11-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[a]carbazole
CID 144568635
N-[2,3,4,6-tetradeuterio-5-(9-phenylcarbazol-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738078

Frequently Asked Questions

What is the IUPAC name of 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole?
The IUPAC name of 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole (CID 177127410) is 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole.
What is the SMILES notation for 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole?
The canonical SMILES for 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3cccc4c3c3ccc5ccccc5c3n4-c3ccccc3)c([2H])c1C2(C)C.
What is the InChIKey of 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole?
The InChIKey is RMWRTKANBDVGJG-BJVZTMRXSA-N. The full InChI is InChI=1S/C37H27NO/c1-37(2)30-16-8-9-18-33(30)39-34-22-20-25(23-31(34)37)27-15-10-17-32-35(27)29-21-19-24-11-6-7-14-28(24)36(29)38(32)26-12-4-3-5-13-26/h3-23H,1-2H3/i8D,9D,16D,18D,20D,22D,23D.
What are the key properties of 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole?
7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole has a molecular weight of 508.67 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 177127410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).