4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

C42H35N3O3 — CID 91113716

IUPAC4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1ccc(-c2cc(Nc3ccccc3)c3c(c2-c2ccc(N(C)C)cc2)C(=O)OC32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C42H35N3O3/c1-44(2)30-22-18-27(19-23-30)32-26-35(43-29-12-6-5-7-13-29)40-39(38(32)28-20-24-31(25-21-28)45(3)4)41(46)48-42(40)33-14-8-10-16-36(33)47-37-17-11-9-15-34(37)42/h5-26,43H,1-4H3
InChIKeyCJQSEBXHZUZZAO-UHFFFAOYSA-N
MW629.76 g/mol
LogP9.46
Rot. Bonds6

About 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 91113716) has the molecular formula C42H35N3O3 and a molecular weight of 629.76 g/mol. Its IUPAC name is 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID91113716
Molecular FormulaC42H35N3O3
Molecular Weight629.76 g/mol
Exact Mass629.27
IUPAC Name4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1ccc(-c2cc(Nc3ccccc3)c3c(c2-c2ccc(N(C)C)cc2)C(=O)OC32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C42H35N3O3/c1-44(2)30-22-18-27(19-23-30)32-26-35(43-29-12-6-5-7-13-29)40-39(38(32)28-20-24-31(25-21-28)45(3)4)41(46)48-42(40)33-14-8-10-16-36(33)47-37-17-11-9-15-34(37)42/h5-26,43H,1-4H3
InChIKeyCJQSEBXHZUZZAO-UHFFFAOYSA-N
XLogP9.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
4-anilino-7-(diethylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23324293
5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67831684
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
CID 154100598
4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70501176
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
2'-(3-ethylanilino)-1'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761042
1'-[N-chloro-3-(dimethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139686991
7-(2-chloroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54529285
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 91113716) is 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is CN(C)c1ccc(-c2cc(Nc3ccccc3)c3c(c2-c2ccc(N(C)C)cc2)C(=O)OC32c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is CJQSEBXHZUZZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3O3/c1-44(2)30-22-18-27(19-23-30)32-26-35(43-29-12-6-5-7-13-29)40-39(38(32)28-20-24-31(25-21-28)45(3)4)41(46)48-42(40)33-14-8-10-16-36(33)47-37-17-11-9-15-34(37)42/h5-26,43H,1-4H3.
What are the key properties of 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 629.76 g/mol, XLogP of 9.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6,7-bis[4-(dimethylamino)phenyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 91113716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).