2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one

C68H36N2O8 — CID 155809628

IUPAC2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(-c3cc(-c4cc5c(ccc6ccccc65)oc4=O)nc(-c4cc5c(ccc6ccccc65)oc4=O)c3)cc2)cc(-c2cc3c(ccc4ccccc43)oc2=O)n1
InChIInChI=1S/C68H36N2O8/c71-65-53(33-49-45-13-5-1-9-39(45)21-25-61(49)75-65)57-29-43(30-58(69-57)54-34-50-46-14-6-2-10-40(46)22-26-62(50)76-66(54)72)37-17-19-38(20-18-37)44-31-59(55-35-51-47-15-7-3-11-41(47)23-27-63(51)77-67(55)73)70-60(32-44)56-36-52-48-16-8-4-12-42(48)24-28-64(52)78-68(56)74/h1-36H
InChIKeyNUEQXXWHCQLXIP-UHFFFAOYSA-N
MW1009.04 g/mol
LogP15.52
Rot. Bonds6

About 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one

2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one (PubChem CID 155809628) has the molecular formula C68H36N2O8 and a molecular weight of 1009.04 g/mol. Its IUPAC name is 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
PubChem CID155809628
Molecular FormulaC68H36N2O8
Molecular Weight1009.04 g/mol
Exact Mass1008.25
IUPAC Name2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(-c3cc(-c4cc5c(ccc6ccccc65)oc4=O)nc(-c4cc5c(ccc6ccccc65)oc4=O)c3)cc2)cc(-c2cc3c(ccc4ccccc43)oc2=O)n1
InChIInChI=1S/C68H36N2O8/c71-65-53(33-49-45-13-5-1-9-39(45)21-25-61(49)75-65)57-29-43(30-58(69-57)54-34-50-46-14-6-2-10-40(46)22-26-62(50)76-66(54)72)37-17-19-38(20-18-37)44-31-59(55-35-51-47-15-7-3-11-41(47)23-27-63(51)77-67(55)73)70-60(32-44)56-36-52-48-16-8-4-12-42(48)24-28-64(52)78-68(56)74/h1-36H
InChIKeyNUEQXXWHCQLXIP-UHFFFAOYSA-N
XLogP15.52
TPSA146.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.04
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one (CID 155809628) is 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(-c3cc(-c4cc5c(ccc6ccccc65)oc4=O)nc(-c4cc5c(ccc6ccccc65)oc4=O)c3)cc2)cc(-c2cc3c(ccc4ccccc43)oc2=O)n1.
What is the InChIKey of 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
The InChIKey is NUEQXXWHCQLXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N2O8/c71-65-53(33-49-45-13-5-1-9-39(45)21-25-61(49)75-65)57-29-43(30-58(69-57)54-34-50-46-14-6-2-10-40(46)22-26-62(50)76-66(54)72)37-17-19-38(20-18-37)44-31-59(55-35-51-47-15-7-3-11-41(47)23-27-63(51)77-67(55)73)70-60(32-44)56-36-52-48-16-8-4-12-42(48)24-28-64(52)78-68(56)74/h1-36H.
What are the key properties of 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one has a molecular weight of 1009.04 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,6-bis(3-oxobenzo[f]chromen-2-yl)-4-pyridinyl]phenyl]-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one is sourced from PubChem (CID 155809628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).