Cucurbit[5]uril

C30H30N20O10 — CID 6096206

IUPAC—
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11
InChIInChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2
InChIKeyVKSVEHYLRGITRK-UHFFFAOYSA-N
MW830.70 g/mol
LogP-4.72
Rot. Bonds

About Cucurbit[5]uril

Cucurbit[5]uril (PubChem CID 6096206) has the molecular formula C30H30N20O10 and a molecular weight of 830.70 g/mol.

Molecular Properties

Compound NameCucurbit[5]uril
PubChem CID6096206
Molecular FormulaC30H30N20O10
Molecular Weight830.70 g/mol
Exact Mass830.25
IUPAC Name—
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11
InChIInChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2
InChIKeyVKSVEHYLRGITRK-UHFFFAOYSA-N
XLogP-4.72
TPSA235.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.70
LogP ≤ 5-4.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of Cucurbit[5]uril?
The IUPAC name of Cucurbit[5]uril (CID 6096206) is not available.
What is the SMILES notation for Cucurbit[5]uril?
The canonical SMILES for Cucurbit[5]uril is O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11.
What is the InChIKey of Cucurbit[5]uril?
The InChIKey is VKSVEHYLRGITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2.
What are the key properties of Cucurbit[5]uril?
Cucurbit[5]uril has a molecular weight of 830.70 g/mol, XLogP of -4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Cucurbit[5]uril is sourced from PubChem (CID 6096206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).