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

C47H31NO — CID 177127333

IUPAC7-[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
SMILES[2H]c1cc(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3Oc3c([2H])c([2H])c(-c4cccc5c4c4ccc6ccccc6c4n5-c4ccccc4)c([2H])c32)c([2H])c([2H])c1[2H]
InChIInChI=1S/C47H31NO/c1-4-16-34(17-5-1)47(35-18-6-2-7-19-35)40-24-12-13-26-43(40)49-44-30-28-33(31-41(44)47)37-23-14-25-42-45(37)39-29-27-32-15-10-11-22-38(32)46(39)48(42)36-20-8-3-9-21-36/h1-31H/i1D,2D,4D,5D,6D,7D,12D,13D,16D,17D,18D,24D,26D,28D,30D,31D
InChIKeyGXJHVJVKFUAZRM-RWYBSIIYSA-N
MW641.87 g/mol
LogP12.09
Rot. Bonds4

About 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

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 (PubChem CID 177127333) has the molecular formula C47H31NO and a molecular weight of 641.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID177127333
Molecular FormulaC47H31NO
Molecular Weight641.87 g/mol
Exact Mass641.34
IUPAC Name7-[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
SMILES[2H]c1cc(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3Oc3c([2H])c([2H])c(-c4cccc5c4c4ccc6ccccc6c4n5-c4ccccc4)c([2H])c32)c([2H])c([2H])c1[2H]
InChIInChI=1S/C47H31NO/c1-4-16-34(17-5-1)47(35-18-6-2-7-19-35)40-24-12-13-26-43(40)49-44-30-28-33(31-41(44)47)37-23-14-25-42-45(37)39-29-27-32-15-10-11-22-38(32)46(39)48(42)36-20-8-3-9-21-36/h1-31H/i1D,2D,4D,5D,6D,7D,12D,13D,16D,17D,18D,24D,26D,28D,30D,31D
InChIKeyGXJHVJVKFUAZRM-RWYBSIIYSA-N
XLogP12.09
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.87
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
CID 177127410
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
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
9-phenyl-3-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,5-tetradeuteriophenyl)xanthen-2-yl]phenyl]carbazole
CID 177127241
3-[4-[1,3,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,5-tetradeuteriophenyl)xanthen-2-yl]phenyl]-9-phenylcarbazole
CID 177127215
8-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
CID 177127406
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
3-(1,1',2,3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[fluorene-9,9'-xanthene]-2'-yl)-9-phenylcarbazole
CID 177299189
9-phenyl-3-[2,3,4,6-tetradeuterio-5-(1',3',4',5',6',7',8'-heptadeuteriospiro[fluorene-9,9'-xanthene]-2'-yl)phenyl]carbazole
CID 177128020
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-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,5-tetradeuteriophenyl)xanthen-2-yl]-11-phenylbenzo[a]carbazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3Oc3c([2H])c([2H])c(-c4cccc5c4c4ccc6ccccc6c4n5-c4ccccc4)c([2H])c32)c([2H])c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is GXJHVJVKFUAZRM-RWYBSIIYSA-N. The full InChI is InChI=1S/C47H31NO/c1-4-16-34(17-5-1)47(35-18-6-2-7-19-35)40-24-12-13-26-43(40)49-44-30-28-33(31-41(44)47)37-23-14-25-42-45(37)39-29-27-32-15-10-11-22-38(32)46(39)48(42)36-20-8-3-9-21-36/h1-31H/i1D,2D,4D,5D,6D,7D,12D,13D,16D,17D,18D,24D,26D,28D,30D,31D.
What are the key properties of 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?
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 has a molecular weight of 641.87 g/mol, XLogP of 12.09, 4 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-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,5-tetradeuteriophenyl)xanthen-2-yl]-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 177127333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).