1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone

C36H45N3O3 — CID 171722603

IUPAC1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone
SMILESO=C(c1nc(C(=O)C23CC4CC(CC(C4)C2)C3)nc(C(=O)C23CC4CC(CC(C4)C2)C3)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H45N3O3/c40-28(34-10-19-1-20(11-34)3-21(2-19)12-34)31-37-32(29(41)35-13-22-4-23(14-35)6-24(5-22)15-35)39-33(38-31)30(42)36-16-25-7-26(17-36)9-27(8-25)18-36/h19-27H,1-18H2
InChIKeyHGRLTYQNWCQRKR-UHFFFAOYSA-N
MW567.77 g/mol
LogP7.07
Rot. Bonds6

About 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone

1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone (PubChem CID 171722603) has the molecular formula C36H45N3O3 and a molecular weight of 567.77 g/mol. Its IUPAC name is 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone
PubChem CID171722603
Molecular FormulaC36H45N3O3
Molecular Weight567.77 g/mol
Exact Mass567.35
IUPAC Name1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone
SMILESO=C(c1nc(C(=O)C23CC4CC(CC(C4)C2)C3)nc(C(=O)C23CC4CC(CC(C4)C2)C3)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H45N3O3/c40-28(34-10-19-1-20(11-34)3-21(2-19)12-34)31-37-32(29(41)35-13-22-4-23(14-35)6-24(5-22)15-35)39-33(38-31)30(42)36-16-25-7-26(17-36)9-27(8-25)18-36/h19-27H,1-18H2
InChIKeyHGRLTYQNWCQRKR-UHFFFAOYSA-N
XLogP7.07
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone?
The IUPAC name of 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone (CID 171722603) is 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone?
The canonical SMILES for 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone is O=C(c1nc(C(=O)C23CC4CC(CC(C4)C2)C3)nc(C(=O)C23CC4CC(CC(C4)C2)C3)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone?
The InChIKey is HGRLTYQNWCQRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3/c40-28(34-10-19-1-20(11-34)3-21(2-19)12-34)31-37-32(29(41)35-13-22-4-23(14-35)6-24(5-22)15-35)39-33(38-31)30(42)36-16-25-7-26(17-36)9-27(8-25)18-36/h19-27H,1-18H2.
What are the key properties of 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone?
1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone has a molecular weight of 567.77 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone is sourced from PubChem (CID 171722603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).