ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane

C40H45N3 — CID 145452765

IUPACethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
SMILESC/C=C\C(=C/CC)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(C)c3)n2)cc1.CC.CCC
InChIInChI=1S/C35H31N3.C3H8.C2H6/c1-4-10-26(11-5-2)28-16-20-30(21-17-28)33-36-34(38-35(37-33)32-15-9-12-25(3)24-32)31-22-18-29(19-23-31)27-13-7-6-8-14-27;1-3-2;1-2/h4,6-24H,5H2,1-3H3;3H2,1-2H3;1-2H3/b10-4-,26-11+;;
InChIKeyLCUGEBQCAXFOCE-YHFHJZGASA-N
MW567.82 g/mol
LogP11.66
Rot. Bonds7

About ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane

ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane (PubChem CID 145452765) has the molecular formula C40H45N3 and a molecular weight of 567.82 g/mol. Its IUPAC name is ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane.

Molecular Properties

Compound Nameethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
PubChem CID145452765
Molecular FormulaC40H45N3
Molecular Weight567.82 g/mol
Exact Mass567.36
IUPAC Nameethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
SMILESC/C=C\C(=C/CC)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(C)c3)n2)cc1.CC.CCC
InChIInChI=1S/C35H31N3.C3H8.C2H6/c1-4-10-26(11-5-2)28-16-20-30(21-17-28)33-36-34(38-35(37-33)32-15-9-12-25(3)24-32)31-22-18-29(19-23-31)27-13-7-6-8-14-27;1-3-2;1-2/h4,6-24H,5H2,1-3H3;3H2,1-2H3;1-2H3/b10-4-,26-11+;;
InChIKeyLCUGEBQCAXFOCE-YHFHJZGASA-N
XLogP11.66
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane?
The IUPAC name of ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane (CID 145452765) is ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane.
What is the SMILES notation for ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane?
The canonical SMILES for ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane is C/C=C\C(=C/CC)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(C)c3)n2)cc1.CC.CCC.
What is the InChIKey of ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane?
The InChIKey is LCUGEBQCAXFOCE-YHFHJZGASA-N. The full InChI is InChI=1S/C35H31N3.C3H8.C2H6/c1-4-10-26(11-5-2)28-16-20-30(21-17-28)33-36-34(38-35(37-33)32-15-9-12-25(3)24-32)31-22-18-29(19-23-31)27-13-7-6-8-14-27;1-3-2;1-2/h4,6-24H,5H2,1-3H3;3H2,1-2H3;1-2H3/b10-4-,26-11+;;.
What are the key properties of ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane?
ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane has a molecular weight of 567.82 g/mol, XLogP of 11.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane is sourced from PubChem (CID 145452765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).