2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine

C26H22N2 — CID 170091513

IUPAC2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine
SMILESC=C/C=C(\C=c1/ccccc1=C)c1nncc(=C)cc2ccccc2cc1=C
InChIInChI=1S/C26H22N2/c1-5-10-25(17-22-12-7-6-11-20(22)3)26-21(4)16-24-14-9-8-13-23(24)15-19(2)18-27-28-26/h5-18H,1-4H2/b22-17-,23-15-,24-16-,25-10+,27-18-,28-26+
InChIKeyNTMRKKYIWNRIFD-GIGKULTJSA-N
MW362.48 g/mol
LogP3.04
Rot. Bonds3

About 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine

2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine (PubChem CID 170091513) has the molecular formula C26H22N2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine.

Molecular Properties

Compound Name2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine
PubChem CID170091513
Molecular FormulaC26H22N2
Molecular Weight362.48 g/mol
Exact Mass362.18
IUPAC Name2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine
SMILESC=C/C=C(\C=c1/ccccc1=C)c1nncc(=C)cc2ccccc2cc1=C
InChIInChI=1S/C26H22N2/c1-5-10-25(17-22-12-7-6-11-20(22)3)26-21(4)16-24-14-9-8-13-23(24)15-19(2)18-27-28-26/h5-18H,1-4H2/b22-17-,23-15-,24-16-,25-10+,27-18-,28-26+
InChIKeyNTMRKKYIWNRIFD-GIGKULTJSA-N
XLogP3.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine?
The IUPAC name of 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine (CID 170091513) is 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine.
What is the SMILES notation for 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine?
The canonical SMILES for 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine is C=C/C=C(\C=c1/ccccc1=C)c1nncc(=C)cc2ccccc2cc1=C.
What is the InChIKey of 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine?
The InChIKey is NTMRKKYIWNRIFD-GIGKULTJSA-N. The full InChI is InChI=1S/C26H22N2/c1-5-10-25(17-22-12-7-6-11-20(22)3)26-21(4)16-24-14-9-8-13-23(24)15-19(2)18-27-28-26/h5-18H,1-4H2/b22-17-,23-15-,24-16-,25-10+,27-18-,28-26+.
What are the key properties of 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine?
2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine has a molecular weight of 362.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylidene-6-[(1Z,2E)-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)penta-2,4-dien-2-yl]-4,5-benzodiazecine is sourced from PubChem (CID 170091513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).