9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one

C45H36N2O5 — CID 140824160

IUPAC9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)oc4cccnc4c3c1)(c1ccc3c(=O)oc4cccnc4c3c1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C45H36N2O5/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/h7-24H,1-6H3
InChIKeyMRCAEANICMOYPI-UHFFFAOYSA-N
MW684.79 g/mol
LogP10.08
Rot. Bonds2

About 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one

9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one (PubChem CID 140824160) has the molecular formula C45H36N2O5 and a molecular weight of 684.79 g/mol. Its IUPAC name is 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one.

Molecular Properties

Compound Name9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one
PubChem CID140824160
Molecular FormulaC45H36N2O5
Molecular Weight684.79 g/mol
Exact Mass684.26
IUPAC Name9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)oc4cccnc4c3c1)(c1ccc3c(=O)oc4cccnc4c3c1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C45H36N2O5/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/h7-24H,1-6H3
InChIKeyMRCAEANICMOYPI-UHFFFAOYSA-N
XLogP10.08
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one?
The IUPAC name of 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one (CID 140824160) is 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one.
What is the SMILES notation for 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one?
The canonical SMILES for 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one is CC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)oc4cccnc4c3c1)(c1ccc3c(=O)oc4cccnc4c3c1)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one?
The InChIKey is MRCAEANICMOYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O5/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/h7-24H,1-6H3.
What are the key properties of 9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one?
9-[2,7-ditert-butyl-9-(6-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one has a molecular weight of 684.79 g/mol, XLogP of 10.08, 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-oxoisochromeno[4,3-b]pyridin-9-yl)xanthen-9-yl]isochromeno[4,3-b]pyridin-6-one is sourced from PubChem (CID 140824160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).