Cucurbit[5]uril--cucurbit[10]uril

C90H90N60O30 — CID 25137900

IUPAC—
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN1C1C2N2CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN1C2=O)C%20C%19%29)C%18C%17%28)C%16C%15%27)C%14C%13%26)C%12C%11%25)C%10C9%24)C8C7%23)C6C5%22)C4C3%21.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
InChIInChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(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/h21-40H,1-20H2;11-20H,1-10H2
InChIKeyPKGYPSDXRRISTA-UHFFFAOYSA-N
MW2492.10 g/mol
LogP-14.16
Rot. Bonds

About Cucurbit[5]uril--cucurbit[10]uril

Cucurbit[5]uril--cucurbit[10]uril (PubChem CID 25137900) has the molecular formula C90H90N60O30 and a molecular weight of 2492.10 g/mol.

Molecular Properties

Compound NameCucurbit[5]uril--cucurbit[10]uril
PubChem CID25137900
Molecular FormulaC90H90N60O30
Molecular Weight2492.10 g/mol
Exact Mass2490.74
IUPAC Name—
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN1C1C2N2CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN1C2=O)C%20C%19%29)C%18C%17%28)C%16C%15%27)C%14C%13%26)C%12C%11%25)C%10C9%24)C8C7%23)C6C5%22)C4C3%21.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
InChIInChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(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/h21-40H,1-20H2;11-20H,1-10H2
InChIKeyPKGYPSDXRRISTA-UHFFFAOYSA-N
XLogP-14.16
TPSA706.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002492.10
LogP ≤ 5-14.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of Cucurbit[5]uril--cucurbit[10]uril?
The IUPAC name of Cucurbit[5]uril--cucurbit[10]uril (CID 25137900) is not available.
What is the SMILES notation for Cucurbit[5]uril--cucurbit[10]uril?
The canonical SMILES for Cucurbit[5]uril--cucurbit[10]uril is O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN1C1C2N2CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN1C2=O)C%20C%19%29)C%18C%17%28)C%16C%15%27)C%14C%13%26)C%12C%11%25)C%10C9%24)C8C7%23)C6C5%22)C4C3%21.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--cucurbit[10]uril?
The InChIKey is PKGYPSDXRRISTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(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/h21-40H,1-20H2;11-20H,1-10H2.
What are the key properties of Cucurbit[5]uril--cucurbit[10]uril?
Cucurbit[5]uril--cucurbit[10]uril has a molecular weight of 2492.10 g/mol, XLogP of -14.16, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for Cucurbit[5]uril--cucurbit[10]uril is sourced from PubChem (CID 25137900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).