4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one

C34H40N2O2 — CID 102136862

IUPAC4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C2C=CN(CCCCCCCCCCCCN3C=CC(=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C34H40N2O2/c37-33-15-11-29(12-16-33)31-19-25-35(26-20-31)23-9-7-5-3-1-2-4-6-8-10-24-36-27-21-32(22-28-36)30-13-17-34(38)18-14-30/h11-22,25-28H,1-10,23-24H2
InChIKeyNZXHJDNUGOMSHM-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.56
Rot. Bonds13

About 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one

4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one (PubChem CID 102136862) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one
PubChem CID102136862
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC Name4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=C2C=CN(CCCCCCCCCCCCN3C=CC(=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1
InChIInChI=1S/C34H40N2O2/c37-33-15-11-29(12-16-33)31-19-25-35(26-20-31)23-9-7-5-3-1-2-4-6-8-10-24-36-27-21-32(22-28-36)30-13-17-34(38)18-14-30/h11-22,25-28H,1-10,23-24H2
InChIKeyNZXHJDNUGOMSHM-UHFFFAOYSA-N
XLogP7.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one (CID 102136862) is 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=C2C=CN(CCCCCCCCCCCCN3C=CC(=C4C=CC(=O)C=C4)C=C3)C=C2)C=C1.
What is the InChIKey of 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is NZXHJDNUGOMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2/c37-33-15-11-29(12-16-33)31-19-25-35(26-20-31)23-9-7-5-3-1-2-4-6-8-10-24-36-27-21-32(22-28-36)30-13-17-34(38)18-14-30/h11-22,25-28H,1-10,23-24H2.
What are the key properties of 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one?
4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 508.71 g/mol, XLogP of 7.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[12-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1-pyridinyl]dodecyl]-4-pyridinylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102136862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).