6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C42H42N2O3 — CID 139704961

IUPAC6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)CN(CC(C)C)c1ccc2c(c1)Oc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C42H42N2O3/c1-29(2)25-43(26-30(3)4)34-19-21-37-40(24-34)46-39-22-20-33(23-38(39)42(37)36-18-12-11-17-35(36)41(45)47-42)44(27-31-13-7-5-8-14-31)28-32-15-9-6-10-16-32/h5-24,29-30H,25-28H2,1-4H3
InChIKeyPDCWDCRKZUFAMF-UHFFFAOYSA-N
MW622.81 g/mol
LogP9.58
Rot. Bonds10

About 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139704961) has the molecular formula C42H42N2O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139704961
Molecular FormulaC42H42N2O3
Molecular Weight622.81 g/mol
Exact Mass622.32
IUPAC Name6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)CN(CC(C)C)c1ccc2c(c1)Oc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C42H42N2O3/c1-29(2)25-43(26-30(3)4)34-19-21-37-40(24-34)46-39-22-20-33(23-38(39)42(37)36-18-12-11-17-35(36)41(45)47-42)44(27-31-13-7-5-8-14-31)28-32-15-9-6-10-16-32/h5-24,29-30H,25-28H2,1-4H3
InChIKeyPDCWDCRKZUFAMF-UHFFFAOYSA-N
XLogP9.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
6'-[ethyl(3-methylbutyl)amino]-2'-(4-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139620223
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
6'-(N-methylanilino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58861685
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807

Frequently Asked Questions

What is the IUPAC name of 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139704961) is 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)CN(CC(C)C)c1ccc2c(c1)Oc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PDCWDCRKZUFAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O3/c1-29(2)25-43(26-30(3)4)34-19-21-37-40(24-34)46-39-22-20-33(23-38(39)42(37)36-18-12-11-17-35(36)41(45)47-42)44(27-31-13-7-5-8-14-31)28-32-15-9-6-10-16-32/h5-24,29-30H,25-28H2,1-4H3.
What are the key properties of 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 622.81 g/mol, XLogP of 9.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[bis(2-methylpropyl)amino]-2'-(dibenzylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139704961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).