ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene

C36H47N3 — CID 145452849

IUPACethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
SMILESC.C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.C=CC.CC.CCC
InChIInChI=1S/C27H23N3.C3H8.C3H6.C2H6.CH4/c1-3-11-20(4-2)25-28-26(23-14-9-6-10-15-23)30-27(29-25)24-18-16-22(17-19-24)21-12-7-5-8-13-21;2*1-3-2;1-2;/h3-19H,1-2H3;3H2,1-2H3;3H,1H2,2H3;1-2H3;1H4/b11-3-,20-4+;;;;
InChIKeyPPTKFLVSNXVJEW-IAOUURIMSA-N
MW521.79 g/mol
LogP11.12
Rot. Bonds5

About ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene

ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene (PubChem CID 145452849) has the molecular formula C36H47N3 and a molecular weight of 521.79 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
PubChem CID145452849
Molecular FormulaC36H47N3
Molecular Weight521.79 g/mol
Exact Mass521.38
IUPAC Nameethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene
SMILESC.C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.C=CC.CC.CCC
InChIInChI=1S/C27H23N3.C3H8.C3H6.C2H6.CH4/c1-3-11-20(4-2)25-28-26(23-14-9-6-10-15-23)30-27(29-25)24-18-16-22(17-19-24)21-12-7-5-8-13-21;2*1-3-2;1-2;/h3-19H,1-2H3;3H2,1-2H3;3H,1H2,2H3;1-2H3;1H4/b11-3-,20-4+;;;;
InChIKeyPPTKFLVSNXVJEW-IAOUURIMSA-N
XLogP11.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144632071
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-(6-methylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 143444775
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-[4-[6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 121257999
CID 177242731
CID 177242731
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
2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine
CID 144615931
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenyl-6-[3-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 145174411
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-6-phenyl-1,3,5-triazine
CID 144875855
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene?
The IUPAC name of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene (CID 145452849) is ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene.
What is the SMILES notation for ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene?
The canonical SMILES for ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene is C.C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.C=CC.CC.CCC.
What is the InChIKey of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene?
The InChIKey is PPTKFLVSNXVJEW-IAOUURIMSA-N. The full InChI is InChI=1S/C27H23N3.C3H8.C3H6.C2H6.CH4/c1-3-11-20(4-2)25-28-26(23-14-9-6-10-15-23)30-27(29-25)24-18-16-22(17-19-24)21-12-7-5-8-13-21;2*1-3-2;1-2;/h3-19H,1-2H3;3H2,1-2H3;3H,1H2,2H3;1-2H3;1H4/b11-3-,20-4+;;;;.
What are the key properties of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene?
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene has a molecular weight of 521.79 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;methane;propane;prop-1-ene is sourced from PubChem (CID 145452849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).