3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one

C52H24Br4N2O8 — CID 155814350

IUPAC3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5cc(Br)ccc5oc4=O)nc(-c4cc5cc(Br)ccc5oc4=O)c3)cc2)cc(-c2cc3cc(Br)ccc3oc2=O)n1
InChIInChI=1S/C52H24Br4N2O8/c53-33-5-9-45-29(13-33)17-37(49(59)63-45)41-21-27(22-42(57-41)38-18-30-14-34(54)6-10-46(30)64-50(38)60)25-1-2-26(4-3-25)28-23-43(39-19-31-15-35(55)7-11-47(31)65-51(39)61)58-44(24-28)40-20-32-16-36(56)8-12-48(32)66-52(40)62/h1-24H
InChIKeyNJQKEVKHOPHVCK-UHFFFAOYSA-N
MW1124.39 g/mol
LogP13.95
Rot. Bonds6

About 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one

3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one (PubChem CID 155814350) has the molecular formula C52H24Br4N2O8 and a molecular weight of 1124.39 g/mol. Its IUPAC name is 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one.

Molecular Properties

Compound Name3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one
PubChem CID155814350
Molecular FormulaC52H24Br4N2O8
Molecular Weight1124.39 g/mol
Exact Mass1119.83
IUPAC Name3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5cc(Br)ccc5oc4=O)nc(-c4cc5cc(Br)ccc5oc4=O)c3)cc2)cc(-c2cc3cc(Br)ccc3oc2=O)n1
InChIInChI=1S/C52H24Br4N2O8/c53-33-5-9-45-29(13-33)17-37(49(59)63-45)41-21-27(22-42(57-41)38-18-30-14-34(54)6-10-46(30)64-50(38)60)25-1-2-26(4-3-25)28-23-43(39-19-31-15-35(55)7-11-47(31)65-51(39)61)58-44(24-28)40-20-32-16-36(56)8-12-48(32)66-52(40)62/h1-24H
InChIKeyNJQKEVKHOPHVCK-UHFFFAOYSA-N
XLogP13.95
TPSA146.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.39
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one?
The IUPAC name of 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one (CID 155814350) is 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one.
What is the SMILES notation for 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one?
The canonical SMILES for 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1cc(-c2ccc(-c3cc(-c4cc5cc(Br)ccc5oc4=O)nc(-c4cc5cc(Br)ccc5oc4=O)c3)cc2)cc(-c2cc3cc(Br)ccc3oc2=O)n1.
What is the InChIKey of 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one?
The InChIKey is NJQKEVKHOPHVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H24Br4N2O8/c53-33-5-9-45-29(13-33)17-37(49(59)63-45)41-21-27(22-42(57-41)38-18-30-14-34(54)6-10-46(30)64-50(38)60)25-1-2-26(4-3-25)28-23-43(39-19-31-15-35(55)7-11-47(31)65-51(39)61)58-44(24-28)40-20-32-16-36(56)8-12-48(32)66-52(40)62/h1-24H.
What are the key properties of 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one?
3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one has a molecular weight of 1124.39 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2,6-bis(6-bromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6-bromo-2-oxochromen-3-yl)-2-pyridinyl]-6-bromochromen-2-one is sourced from PubChem (CID 155814350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).