tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)

C48H44N4O8 — CID 139185658

IUPACtetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
SMILESC(=C/c1ccccn1)\c1ccccn1.C(=C/c1ccccn1)\c1ccccn1.Oc1ccccc1O.Oc1ccccc1O.Oc1ccccc1O.Oc1ccccc1O
InChIInChI=1S/2C12H10N2.4C6H6O2/c2*1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;4*7-5-3-1-2-4-6(5)8/h2*1-10H;4*1-4,7-8H/b2*8-7+;;;;
InChIKeyQZERJXVFUMFAAP-QNXSVYIFSA-N
MW804.90 g/mol
LogP9.69
Rot. Bonds4

About tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)

tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine) (PubChem CID 139185658) has the molecular formula C48H44N4O8 and a molecular weight of 804.90 g/mol. Its IUPAC name is tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine).

Molecular Properties

Compound Nametetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
PubChem CID139185658
Molecular FormulaC48H44N4O8
Molecular Weight804.90 g/mol
Exact Mass804.32
IUPAC Nametetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
SMILESC(=C/c1ccccn1)\c1ccccn1.C(=C/c1ccccn1)\c1ccccn1.Oc1ccccc1O.Oc1ccccc1O.Oc1ccccc1O.Oc1ccccc1O
InChIInChI=1S/2C12H10N2.4C6H6O2/c2*1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;4*7-5-3-1-2-4-6(5)8/h2*1-10H;4*1-4,7-8H/b2*8-7+;;;;
InChIKeyQZERJXVFUMFAAP-QNXSVYIFSA-N
XLogP9.69
TPSA213.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 59.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843
4-(2-pyridin-2-ylethenyl)phenol
CID 4736878
2-[2-[3,5-bis(2-pyridin-2-ylethenyl)phenyl]ethenyl]pyridine
CID 5076981
2-propan-2-yl-5-(2-pyridin-2-ylethenyl)benzene-1,3-diol;hydrochloride
CID 68799721
2-(2-phenylethenyl)pyridine;pyridine
CID 174553806
3-hydroxy-4-[(E)-2-pyridin-2-ylethenyl]benzonitrile
CID 149329271
2-[5-(2-pyridin-2-ylethenyl)-1H-1,2,4-triazol-3-yl]phenol
CID 3611136
2-[6-methyl-2-(2-pyridin-2-ylethenyl)-3-pyridinyl]phenol
CID 174405265
2-[2-(4-phenylphenyl)ethenyl]pyridine
CID 66775790
2-methyl-6-[(Z)-2-pyridin-2-ylethenyl]pyridine
CID 141005556
2-[2-[2-(2-phenylethenyl)phenyl]ethenyl]pyridine
CID 154926324
methanamine;2-[(Z)-prop-1-enyl]pyridine
CID 143751771

Frequently Asked Questions

What is the IUPAC name of tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)?
The IUPAC name of tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine) (CID 139185658) is tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine).
What is the SMILES notation for tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)?
The canonical SMILES for tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine) is C(=C/c1ccccn1)\c1ccccn1.C(=C/c1ccccn1)\c1ccccn1.Oc1ccccc1O.Oc1ccccc1O.Oc1ccccc1O.Oc1ccccc1O.
What is the InChIKey of tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)?
The InChIKey is QZERJXVFUMFAAP-QNXSVYIFSA-N. The full InChI is InChI=1S/2C12H10N2.4C6H6O2/c2*1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;4*7-5-3-1-2-4-6(5)8/h2*1-10H;4*1-4,7-8H/b2*8-7+;;;;.
What are the key properties of tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)?
tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine) has a molecular weight of 804.90 g/mol, XLogP of 9.69, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine) is sourced from PubChem (CID 139185658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).