acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate

C48H41Cl2N7O6 — CID 139115401

IUPACacetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate
SMILESCC#N.O.O=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C46H36Cl2N6O5.C2H3N.H2O/c47-39-21-37-43(34(41(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30)58-44-35(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)42(56)40(48)22-38(44)46(37)36-16-2-1-15-33(36)45(57)59-46;1-2-3;/h1-22,55-56H,23-28H2;1H3;1H2
InChIKeyNBDYPORHWRBOJB-UHFFFAOYSA-N
MW882.81 g/mol
LogP8.66
Rot. Bonds12

About acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate

acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate (PubChem CID 139115401) has the molecular formula C48H41Cl2N7O6 and a molecular weight of 882.81 g/mol. Its IUPAC name is acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate.

Molecular Properties

Compound Nameacetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate
PubChem CID139115401
Molecular FormulaC48H41Cl2N7O6
Molecular Weight882.81 g/mol
Exact Mass881.25
IUPAC Nameacetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate
SMILESCC#N.O.O=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C46H36Cl2N6O5.C2H3N.H2O/c47-39-21-37-43(34(41(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30)58-44-35(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)42(56)40(48)22-38(44)46(37)36-16-2-1-15-33(36)45(57)59-46;1-2-3;/h1-22,55-56H,23-28H2;1H3;1H2
InChIKeyNBDYPORHWRBOJB-UHFFFAOYSA-N
XLogP8.66
TPSA189.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.81
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate?
The IUPAC name of acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate (CID 139115401) is acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate.
What is the SMILES notation for acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate?
The canonical SMILES for acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate is CC#N.O.O=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate?
The InChIKey is NBDYPORHWRBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2N6O5.C2H3N.H2O/c47-39-21-37-43(34(41(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30)58-44-35(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)42(56)40(48)22-38(44)46(37)36-16-2-1-15-33(36)45(57)59-46;1-2-3;/h1-22,55-56H,23-28H2;1H3;1H2.
What are the key properties of acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate?
acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate has a molecular weight of 882.81 g/mol, XLogP of 8.66, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrate is sourced from PubChem (CID 139115401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).