[3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone

C58H42N4O — CID 118501047

IUPAC[3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone
SMILESC=C/C=C\N=C(\C)c1ccccc1-c1cc(C(=O)c2cc(-c3ccccc3-c3ccccn3)cc(-c3ccccc3-c3ccccn3)c2)cc(-c2ccccc2-c2ccccn2)c1
InChIInChI=1S/C58H42N4O/c1-3-4-30-59-40(2)47-19-5-6-20-48(47)41-34-42(49-21-7-10-24-52(49)55-27-13-16-31-60-55)37-45(36-41)58(63)46-38-43(50-22-8-11-25-53(50)56-28-14-17-32-61-56)35-44(39-46)51-23-9-12-26-54(51)57-29-15-18-33-62-57/h3-39H,1H2,2H3/b30-4-,59-40-
InChIKeyIYXOKRGVHLLDJF-QJECJDKASA-N
MW811.00 g/mol
LogP14.28
Rot. Bonds12

About [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone

[3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone (PubChem CID 118501047) has the molecular formula C58H42N4O and a molecular weight of 811.00 g/mol. Its IUPAC name is [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone
PubChem CID118501047
Molecular FormulaC58H42N4O
Molecular Weight811.00 g/mol
Exact Mass810.34
IUPAC Name[3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone
SMILESC=C/C=C\N=C(\C)c1ccccc1-c1cc(C(=O)c2cc(-c3ccccc3-c3ccccn3)cc(-c3ccccc3-c3ccccn3)c2)cc(-c2ccccc2-c2ccccn2)c1
InChIInChI=1S/C58H42N4O/c1-3-4-30-59-40(2)47-19-5-6-20-48(47)41-34-42(49-21-7-10-24-52(49)55-27-13-16-31-60-55)37-45(36-41)58(63)46-38-43(50-22-8-11-25-53(50)56-28-14-17-32-61-56)35-44(39-46)51-23-9-12-26-54(51)57-29-15-18-33-62-57/h3-39H,1H2,2H3/b30-4-,59-40-
InChIKeyIYXOKRGVHLLDJF-QJECJDKASA-N
XLogP14.28
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone?
The IUPAC name of [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone (CID 118501047) is [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone.
What is the SMILES notation for [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone?
The canonical SMILES for [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone is C=C/C=C\N=C(\C)c1ccccc1-c1cc(C(=O)c2cc(-c3ccccc3-c3ccccn3)cc(-c3ccccc3-c3ccccn3)c2)cc(-c2ccccc2-c2ccccn2)c1.
What is the InChIKey of [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone?
The InChIKey is IYXOKRGVHLLDJF-QJECJDKASA-N. The full InChI is InChI=1S/C58H42N4O/c1-3-4-30-59-40(2)47-19-5-6-20-48(47)41-34-42(49-21-7-10-24-52(49)55-27-13-16-31-60-55)37-45(36-41)58(63)46-38-43(50-22-8-11-25-53(50)56-28-14-17-32-61-56)35-44(39-46)51-23-9-12-26-54(51)57-29-15-18-33-62-57/h3-39H,1H2,2H3/b30-4-,59-40-.
What are the key properties of [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone?
[3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone has a molecular weight of 811.00 g/mol, XLogP of 14.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-pyridin-2-ylphenyl)phenyl]-[3-[2-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]phenyl]-5-(2-pyridin-2-ylphenyl)phenyl]methanone is sourced from PubChem (CID 118501047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).