1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene

C44H30O — CID 177126753

IUPAC1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c4c(c3[2H])C3(c5ccccc5-c5c3ccc3ccccc53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C44H30O/c1-43(2)36-17-9-10-18-40(36)45-41-24-21-29(26-39(41)43)28-19-22-32-31-13-5-7-15-34(31)44(38(32)25-28)35-16-8-6-14-33(35)42-30-12-4-3-11-27(30)20-23-37(42)44/h3-26H,1-2H3/i1D3,2D3,5D,7D,9D,10D,13D,15D,17D,18D,19D,21D,22D,24D,25D,26D
InChIKeyKRAAUVKXQNUNIE-FNDKRGBPSA-N
MW594.85 g/mol
LogP11.28
Rot. Bonds3

About 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene

1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene (PubChem CID 177126753) has the molecular formula C44H30O and a molecular weight of 594.85 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene
PubChem CID177126753
Molecular FormulaC44H30O
Molecular Weight594.85 g/mol
Exact Mass594.36
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c4c(c3[2H])C3(c5ccccc5-c5c3ccc3ccccc53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C44H30O/c1-43(2)36-17-9-10-18-40(36)45-41-24-21-29(26-39(41)43)28-19-22-32-31-13-5-7-15-34(31)44(38(32)25-28)35-16-8-6-14-33(35)42-30-12-4-3-11-27(30)20-23-37(42)44/h3-26H,1-2H3/i1D3,2D3,5D,7D,9D,10D,13D,15D,17D,18D,19D,21D,22D,24D,25D,26D
InChIKeyKRAAUVKXQNUNIE-FNDKRGBPSA-N
XLogP11.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene with MolForge

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Related Compounds

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
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
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-[2,3,5,6-tetradeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)xanthen-2-yl]phenyl]carbazole
CID 177127059
7-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
CID 177127410
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
3',6'-dibromospiro[benzo[c]fluorene-7,9'-xanthene]
CID 164550694
8-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylxanthen-2-yl)-11-phenylbenzo[a]carbazole
CID 177127406
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
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
2-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylspiro[fluorene-9,9'-xanthene]
CID 177126728
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 153279817

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene (CID 177126753) is 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c4c(c3[2H])C3(c5ccccc5-c5c3ccc3ccccc53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene?
The InChIKey is KRAAUVKXQNUNIE-FNDKRGBPSA-N. The full InChI is InChI=1S/C44H30O/c1-43(2)36-17-9-10-18-40(36)45-41-24-21-29(26-39(41)43)28-19-22-32-31-13-5-7-15-34(31)44(38(32)25-28)35-16-8-6-14-33(35)42-30-12-4-3-11-27(30)20-23-37(42)44/h3-26H,1-2H3/i1D3,2D3,5D,7D,9D,10D,13D,15D,17D,18D,19D,21D,22D,24D,25D,26D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene?
1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene has a molecular weight of 594.85 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,8-heptadeuterio-7-(1',3',4',5',6',7',8'-heptadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-9,9-bis(trideuteriomethyl)xanthene is sourced from PubChem (CID 177126753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).