[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide

C73H93Br3N4O6 — CID 159749129

IUPAC[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide
SMILESCCCCc1cc2c(-c3ccccc3C(=O)OC)c3cc(CCCC)c(=[N+](CC)CC)c(Br)c-3oc2c(Br)c1N(CC)CC.CCCCc1cc2c(cc1N(CC)CC)Oc1cc(N(CC)CC)c(CCCC)cc1C21OC(=O)c2ccccc21.[Br-]
InChIInChI=1S/C37H47Br2N2O3.C36H46N2O3.BrH/c1-8-14-18-24-22-28-30(26-20-16-17-21-27(26)37(42)43-7)29-23-25(19-15-9-2)34(41(12-5)13-6)32(39)36(29)44-35(28)31(38)33(24)40(10-3)11-4;1-7-13-17-25-21-29-33(23-31(25)37(9-3)10-4)40-34-24-32(38(11-5)12-6)26(18-14-8-2)22-30(34)36(29)28-20-16-15-19-27(28)35(39)41-36;/h16-17,20-23H,8-15,18-19H2,1-7H3;15-16,19-24H,7-14,17-18H2,1-6H3;1H/q+1;;/p-1
InChIKeyVBSNQQCFEALHSA-UHFFFAOYSA-M
MW1362.28 g/mol
LogP15.50
Rot. Bonds25

About [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide

[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide (PubChem CID 159749129) has the molecular formula C73H93Br3N4O6 and a molecular weight of 1362.28 g/mol. Its IUPAC name is [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide.

Molecular Properties

Compound Name[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide
PubChem CID159749129
Molecular FormulaC73H93Br3N4O6
Molecular Weight1362.28 g/mol
Exact Mass1358.46
IUPAC Name[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide
SMILESCCCCc1cc2c(-c3ccccc3C(=O)OC)c3cc(CCCC)c(=[N+](CC)CC)c(Br)c-3oc2c(Br)c1N(CC)CC.CCCCc1cc2c(cc1N(CC)CC)Oc1cc(N(CC)CC)c(CCCC)cc1C21OC(=O)c2ccccc21.[Br-]
InChIInChI=1S/C37H47Br2N2O3.C36H46N2O3.BrH/c1-8-14-18-24-22-28-30(26-20-16-17-21-27(26)37(42)43-7)29-23-25(19-15-9-2)34(41(12-5)13-6)32(39)36(29)44-35(28)31(38)33(24)40(10-3)11-4;1-7-13-17-25-21-29-33(23-31(25)37(9-3)10-4)40-34-24-32(38(11-5)12-6)26(18-14-8-2)22-30(34)36(29)28-20-16-15-19-27(28)35(39)41-36;/h16-17,20-23H,8-15,18-19H2,1-7H3;15-16,19-24H,7-14,17-18H2,1-6H3;1H/q+1;;/p-1
InChIKeyVBSNQQCFEALHSA-UHFFFAOYSA-M
XLogP15.50
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001362.28
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58544334
2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate
CID 157098048
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791
methyl 2-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]amino]benzoate
CID 15176948
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate
CID 10147035
CID 131875999
CID 131875999
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934
4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58544336

Frequently Asked Questions

What is the IUPAC name of [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide?
The IUPAC name of [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide (CID 159749129) is [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide.
What is the SMILES notation for [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide?
The canonical SMILES for [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide is CCCCc1cc2c(-c3ccccc3C(=O)OC)c3cc(CCCC)c(=[N+](CC)CC)c(Br)c-3oc2c(Br)c1N(CC)CC.CCCCc1cc2c(cc1N(CC)CC)Oc1cc(N(CC)CC)c(CCCC)cc1C21OC(=O)c2ccccc21.[Br-].
What is the InChIKey of [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide?
The InChIKey is VBSNQQCFEALHSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H47Br2N2O3.C36H46N2O3.BrH/c1-8-14-18-24-22-28-30(26-20-16-17-21-27(26)37(42)43-7)29-23-25(19-15-9-2)34(41(12-5)13-6)32(39)36(29)44-35(28)31(38)33(24)40(10-3)11-4;1-7-13-17-25-21-29-33(23-31(25)37(9-3)10-4)40-34-24-32(38(11-5)12-6)26(18-14-8-2)22-30(34)36(29)28-20-16-15-19-27(28)35(39)41-36;/h16-17,20-23H,8-15,18-19H2,1-7H3;15-16,19-24H,7-14,17-18H2,1-6H3;1H/q+1;;/p-1.
What are the key properties of [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide?
[4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide has a molecular weight of 1362.28 g/mol, XLogP of 15.50, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibromo-2,7-dibutyl-6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;2',7'-dibutyl-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one;bromide is sourced from PubChem (CID 159749129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).