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

C46H36Cl2N6O5 — CID 58780151

IUPAC4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C46H36Cl2N6O5/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/h1-22,55-56H,23-28H2
InChIKeyQZKKSPLNXQJQRQ-UHFFFAOYSA-N
MW823.74 g/mol
LogP8.96
Rot. Bonds12

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

4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58780151) has the molecular formula C46H36Cl2N6O5 and a molecular weight of 823.74 g/mol. Its IUPAC name is 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58780151
Molecular FormulaC46H36Cl2N6O5
Molecular Weight823.74 g/mol
Exact Mass822.21
IUPAC Name4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C46H36Cl2N6O5/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/h1-22,55-56H,23-28H2
InChIKeyQZKKSPLNXQJQRQ-UHFFFAOYSA-N
XLogP8.96
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.74
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58780151) is 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccccc31)c1cc(Cl)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c1Oc1c2cc(Cl)c(O)c1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QZKKSPLNXQJQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2N6O5/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/h1-22,55-56H,23-28H2.
What are the key properties of 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 823.74 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58780151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).