3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one

C56H36N2O12 — CID 155806477

IUPAC3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3cc(-c4ccc(-c5cc(-c6cc7cccc(OC)c7oc6=O)nc(-c6cc7cccc(OC)c7oc6=O)c5)cc4)cc(-c4cc5cccc(OC)c5oc4=O)n3)c(=O)oc12
InChIInChI=1S/C56H36N2O12/c1-63-45-13-5-9-31-21-37(53(59)67-49(31)45)41-25-35(26-42(57-41)38-22-32-10-6-14-46(64-2)50(32)68-54(38)60)29-17-19-30(20-18-29)36-27-43(39-23-33-11-7-15-47(65-3)51(33)69-55(39)61)58-44(28-36)40-24-34-12-8-16-48(66-4)52(34)70-56(40)62/h5-28H,1-4H3
InChIKeyHPDMINKPVKXCMB-UHFFFAOYSA-N
MW928.91 g/mol
LogP10.94
Rot. Bonds10

About 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one

3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one (PubChem CID 155806477) has the molecular formula C56H36N2O12 and a molecular weight of 928.91 g/mol. Its IUPAC name is 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one
PubChem CID155806477
Molecular FormulaC56H36N2O12
Molecular Weight928.91 g/mol
Exact Mass928.23
IUPAC Name3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3cc(-c4ccc(-c5cc(-c6cc7cccc(OC)c7oc6=O)nc(-c6cc7cccc(OC)c7oc6=O)c5)cc4)cc(-c4cc5cccc(OC)c5oc4=O)n3)c(=O)oc12
InChIInChI=1S/C56H36N2O12/c1-63-45-13-5-9-31-21-37(53(59)67-49(31)45)41-25-35(26-42(57-41)38-22-32-10-6-14-46(64-2)50(32)68-54(38)60)29-17-19-30(20-18-29)36-27-43(39-23-33-11-7-15-47(65-3)51(33)69-55(39)61)58-44(28-36)40-24-34-12-8-16-48(66-4)52(34)70-56(40)62/h5-28H,1-4H3
InChIKeyHPDMINKPVKXCMB-UHFFFAOYSA-N
XLogP10.94
TPSA183.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.91
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one (CID 155806477) is 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one is COc1cccc2cc(-c3cc(-c4ccc(-c5cc(-c6cc7cccc(OC)c7oc6=O)nc(-c6cc7cccc(OC)c7oc6=O)c5)cc4)cc(-c4cc5cccc(OC)c5oc4=O)n3)c(=O)oc12.
What is the InChIKey of 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one?
The InChIKey is HPDMINKPVKXCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O12/c1-63-45-13-5-9-31-21-37(53(59)67-49(31)45)41-25-35(26-42(57-41)38-22-32-10-6-14-46(64-2)50(32)68-54(38)60)29-17-19-30(20-18-29)36-27-43(39-23-33-11-7-15-47(65-3)51(33)69-55(39)61)58-44(28-36)40-24-34-12-8-16-48(66-4)52(34)70-56(40)62/h5-28H,1-4H3.
What are the key properties of 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one?
3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one has a molecular weight of 928.91 g/mol, XLogP of 10.94, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2,6-bis(8-methoxy-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(8-methoxy-2-oxochromen-3-yl)-2-pyridinyl]-8-methoxychromen-2-one is sourced from PubChem (CID 155806477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).