1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C46H34N2O3 — CID 175711330

IUPAC1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2N(c2ccccc2)c2cccc(C)c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C46H34N2O3/c1-31-15-13-21-35(29-31)47(33-17-5-3-6-18-33)40-27-28-42-43(44(40)48(34-19-7-4-8-20-34)36-22-14-16-32(2)30-36)46(39-25-11-12-26-41(39)50-42)38-24-10-9-23-37(38)45(49)51-46/h3-30H,1-2H3
InChIKeyXLEOUPNINANAKH-UHFFFAOYSA-N
MW662.79 g/mol
LogP11.81
Rot. Bonds6

About 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 175711330) has the molecular formula C46H34N2O3 and a molecular weight of 662.79 g/mol. Its IUPAC name is 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID175711330
Molecular FormulaC46H34N2O3
Molecular Weight662.79 g/mol
Exact Mass662.26
IUPAC Name1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2N(c2ccccc2)c2cccc(C)c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C46H34N2O3/c1-31-15-13-21-35(29-31)47(33-17-5-3-6-18-33)40-27-28-42-43(44(40)48(34-19-7-4-8-20-34)36-22-14-16-32(2)30-36)46(39-25-11-12-26-41(39)50-42)38-24-10-9-23-37(38)45(49)51-46/h3-30H,1-2H3
InChIKeyXLEOUPNINANAKH-UHFFFAOYSA-N
XLogP11.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Solvent Red 49
CID 62357
2-Anilino-3-methyl-6-diethylaminofluoran
CID 122402
6'-(dibutylamino)-3'-methyl-2'-(phenylamino)spiro[isobenzofuran-1(3H),9-(9H)-xanthen]-3-one
CID 3534526
2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran
CID 112209
3-Diethylamino-6-methyl-7-(2,4-xylidino)fluoran
CID 118972
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-3'-methyl-2'-(octylamino)-
CID 107040
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-2'-(octylamino)-
CID 108249
Protein hydrolyzates, yeast
CID 112325
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(dipentylamino)-3'-methyl-2'-(phenylamino)-
CID 86223
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6'-(ethyl(4-methylphenyl)amino)-3'-methyl-2'-(phenylamino)-
CID 100964
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-[ethyl[(tetrahydro-2-furanyl)methyl]amino]-3'-methyl-2'-(phenylamino)-
CID 113605
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-(diethylamino)-2'-[(2-fluorophenyl)amino]-
CID 13668844

Frequently Asked Questions

What is the IUPAC name of 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 175711330) is 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cccc(N(c2ccccc2)c2ccc3c(c2N(c2ccccc2)c2cccc(C)c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1.
What is the InChIKey of 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XLEOUPNINANAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O3/c1-31-15-13-21-35(29-31)47(33-17-5-3-6-18-33)40-27-28-42-43(44(40)48(34-19-7-4-8-20-34)36-22-14-16-32(2)30-36)46(39-25-11-12-26-41(39)50-42)38-24-10-9-23-37(38)45(49)51-46/h3-30H,1-2H3.
What are the key properties of 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 662.79 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',2'-bis(N-(3-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 175711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).