ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine

C27H26N2 — CID 143300997

IUPACethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine
SMILESC=C/C=C(\C=C)c1nnc(-c2cccc(C)c2)c2ccc3ccccc3c12.CC
InChIInChI=1S/C25H20N2.C2H6/c1-4-9-18(5-2)25-23-21-13-7-6-11-19(21)14-15-22(23)24(26-27-25)20-12-8-10-17(3)16-20;1-2/h4-16H,1-2H2,3H3;1-2H3/b18-9+;
InChIKeySSBJIAJNRFCYMK-WUBZALIBSA-N
MW378.52 g/mol
LogP7.54
Rot. Bonds4

About ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine

ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine (PubChem CID 143300997) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine.

Molecular Properties

Compound Nameethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine
PubChem CID143300997
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Nameethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine
SMILESC=C/C=C(\C=C)c1nnc(-c2cccc(C)c2)c2ccc3ccccc3c12.CC
InChIInChI=1S/C25H20N2.C2H6/c1-4-9-18(5-2)25-23-21-13-7-6-11-19(21)14-15-22(23)24(26-27-25)20-12-8-10-17(3)16-20;1-2/h4-16H,1-2H2,3H3;1-2H3/b18-9+;
InChIKeySSBJIAJNRFCYMK-WUBZALIBSA-N
XLogP7.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazole
CID 138665431
2-(3-methylphenyl)-3,4-bis(prop-2-enyl)quinoline
CID 102128742
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
CID 159326588
2-(3-methylphenyl)naphthalene-1-carbonitrile
CID 71514383
13-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-isoquinolin-1-yl-7,14-dimethyl-6-phenylquinolino[4,3-j]phenanthridine
CID 166956957
9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
CID 144884391
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
2-[1-(3-methylphenyl)naphthalen-2-yl]triphenylene
CID 145415013
(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine
CID 144924949

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine?
The IUPAC name of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine (CID 143300997) is ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine.
What is the SMILES notation for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine?
The canonical SMILES for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine is C=C/C=C(\C=C)c1nnc(-c2cccc(C)c2)c2ccc3ccccc3c12.CC.
What is the InChIKey of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine?
The InChIKey is SSBJIAJNRFCYMK-WUBZALIBSA-N. The full InChI is InChI=1S/C25H20N2.C2H6/c1-4-9-18(5-2)25-23-21-13-7-6-11-19(21)14-15-22(23)24(26-27-25)20-12-8-10-17(3)16-20;1-2/h4-16H,1-2H2,3H3;1-2H3/b18-9+;.
What are the key properties of ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine?
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine has a molecular weight of 378.52 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-methylphenyl)benzo[f]phthalazine is sourced from PubChem (CID 143300997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).