2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine

C42H42N4O — CID 130380942

IUPAC2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1)Oc1ccccc1
InChIInChI=1S/C42H42N4O/c1-9-16-33(47-32-19-14-11-15-20-32)25-28(2)37-44-38(29-17-12-10-13-18-29)46-39(45-37)31-22-24-36(43-27-31)30-21-23-34-35(26-30)41(5,6)42(7,8)40(34,3)4/h9-27H,1H2,2-8H3/b28-25+,33-16+
InChIKeyPABBXJRHMAHSHP-DSOADDODSA-N
MW618.83 g/mol
LogP10.41
Rot. Bonds8

About 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine (PubChem CID 130380942) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine
PubChem CID130380942
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1)Oc1ccccc1
InChIInChI=1S/C42H42N4O/c1-9-16-33(47-32-19-14-11-15-20-32)25-28(2)37-44-38(29-17-12-10-13-18-29)46-39(45-37)31-22-24-36(43-27-31)30-21-23-34-35(26-30)41(5,6)42(7,8)40(34,3)4/h9-27H,1H2,2-8H3/b28-25+,33-16+
InChIKeyPABBXJRHMAHSHP-DSOADDODSA-N
XLogP10.41
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine (CID 130380942) is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine is C=C/C=C(\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1)Oc1ccccc1.
What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is PABBXJRHMAHSHP-DSOADDODSA-N. The full InChI is InChI=1S/C42H42N4O/c1-9-16-33(47-32-19-14-11-15-20-32)25-28(2)37-44-38(29-17-12-10-13-18-29)46-39(45-37)31-22-24-36(43-27-31)30-21-23-34-35(26-30)41(5,6)42(7,8)40(34,3)4/h9-27H,1H2,2-8H3/b28-25+,33-16+.
What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine?
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 618.83 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-[(2E,4E)-4-phenoxyhepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 130380942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).