9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)

C45H34N2O5Pt — CID 140824159

IUPAC9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)
SMILESCC(C)(C)c1ccc2c(c1)C(c1[c-]c3c(cc1)c(=O)oc1cccnc13)(c1[c-]c3c(cc1)c(=O)oc1cccnc13)c1cc(C(C)(C)C)ccc1O2.[Pt+2]
InChIInChI=1S/C45H34N2O5.Pt/c1-43(2,3)25-13-17-35-33(23-25)45(34-24-26(44(4,5)6)14-18-36(34)50-35,27-11-15-29-31(21-27)39-37(51-41(29)48)9-7-19-46-39)28-12-16-30-32(22-28)40-38(52-42(30)49)10-8-20-47-40;/h7-20,23-24H,1-6H3;/q-2;+2
InChIKeyPIPRVXYZEHIPOB-UHFFFAOYSA-N
MW877.85 g/mol
LogP9.68
Rot. Bonds2

About 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)

9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+) (PubChem CID 140824159) has the molecular formula C45H34N2O5Pt and a molecular weight of 877.85 g/mol. Its IUPAC name is 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+).

Molecular Properties

Compound Name9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)
PubChem CID140824159
Molecular FormulaC45H34N2O5Pt
Molecular Weight877.85 g/mol
Exact Mass877.21
IUPAC Name9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)
SMILESCC(C)(C)c1ccc2c(c1)C(c1[c-]c3c(cc1)c(=O)oc1cccnc13)(c1[c-]c3c(cc1)c(=O)oc1cccnc13)c1cc(C(C)(C)C)ccc1O2.[Pt+2]
InChIInChI=1S/C45H34N2O5.Pt/c1-43(2,3)25-13-17-35-33(23-25)45(34-24-26(44(4,5)6)14-18-36(34)50-35,27-11-15-29-31(21-27)39-37(51-41(29)48)9-7-19-46-39)28-12-16-30-32(22-28)40-38(52-42(30)49)10-8-20-47-40;/h7-20,23-24H,1-6H3;/q-2;+2
InChIKeyPIPRVXYZEHIPOB-UHFFFAOYSA-N
XLogP9.68
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.85
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)?
The IUPAC name of 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+) (CID 140824159) is 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+).
What is the SMILES notation for 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)?
The canonical SMILES for 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+) is CC(C)(C)c1ccc2c(c1)C(c1[c-]c3c(cc1)c(=O)oc1cccnc13)(c1[c-]c3c(cc1)c(=O)oc1cccnc13)c1cc(C(C)(C)C)ccc1O2.[Pt+2].
What is the InChIKey of 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)?
The InChIKey is PIPRVXYZEHIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O5.Pt/c1-43(2,3)25-13-17-35-33(23-25)45(34-24-26(44(4,5)6)14-18-36(34)50-35,27-11-15-29-31(21-27)39-37(51-41(29)48)9-7-19-46-39)28-12-16-30-32(22-28)40-38(52-42(30)49)10-8-20-47-40;/h7-20,23-24H,1-6H3;/q-2;+2.
What are the key properties of 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)?
9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+) has a molecular weight of 877.85 g/mol, XLogP of 9.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+) is sourced from PubChem (CID 140824159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).