1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide

C27H33N3O3 — CID 129187131

IUPAC1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide
SMILESC=CCNC(=O)c1c(CC=C)c(C(N)=O)c(CC=C)c(C(=O)N(CC=C)CC=C)c1CC=C
InChIInChI=1S/C27H33N3O3/c1-7-13-19-22(25(28)31)20(14-8-2)24(27(33)30(17-11-5)18-12-6)21(15-9-3)23(19)26(32)29-16-10-4/h7-12H,1-6,13-18H2,(H2,28,31)(H,29,32)
InChIKeyULLYBBMUYZYQEL-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.70
Rot. Bonds15

About 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide

1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide (PubChem CID 129187131) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide
PubChem CID129187131
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide
SMILESC=CCNC(=O)c1c(CC=C)c(C(N)=O)c(CC=C)c(C(=O)N(CC=C)CC=C)c1CC=C
InChIInChI=1S/C27H33N3O3/c1-7-13-19-22(25(28)31)20(14-8-2)24(27(33)30(17-11-5)18-12-6)21(15-9-3)23(19)26(32)29-16-10-4/h7-12H,1-6,13-18H2,(H2,28,31)(H,29,32)
InChIKeyULLYBBMUYZYQEL-UHFFFAOYSA-N
XLogP3.70
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide (CID 129187131) is 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide is C=CCNC(=O)c1c(CC=C)c(C(N)=O)c(CC=C)c(C(=O)N(CC=C)CC=C)c1CC=C.
What is the InChIKey of 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide?
The InChIKey is ULLYBBMUYZYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-7-13-19-22(25(28)31)20(14-8-2)24(27(33)30(17-11-5)18-12-6)21(15-9-3)23(19)26(32)29-16-10-4/h7-12H,1-6,13-18H2,(H2,28,31)(H,29,32).
What are the key properties of 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.70, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,3-N,2,4,6-hexakis(prop-2-enyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 129187131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).