[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide

C32H44BN5O — CID 139040216

IUPAC[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]N1N=N[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C32H44BN5O/c1-19(2)23-11-9-12-24(20(3)4)30(23)36-17-18-37(31-25(21(5)6)13-10-14-26(31)22(7)8)32(36)33-38-27-15-16-28(39)29(27)34-35-38/h9-14,17-22,27,29H,15-16,33H2,1-8H3/t27-,29-/m1/s1
InChIKeyFNLXIMQDBORCIX-XRKRLSELSA-N
MW525.55 g/mol
LogP5.74
Rot. Bonds8

About [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide

[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide (PubChem CID 139040216) has the molecular formula C32H44BN5O and a molecular weight of 525.55 g/mol. Its IUPAC name is [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide.

Molecular Properties

Compound Name[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide
PubChem CID139040216
Molecular FormulaC32H44BN5O
Molecular Weight525.55 g/mol
Exact Mass525.36
IUPAC Name[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]N1N=N[C@H]2C(=O)CC[C@H]21
InChIInChI=1S/C32H44BN5O/c1-19(2)23-11-9-12-24(20(3)4)30(23)36-17-18-37(31-25(21(5)6)13-10-14-26(31)22(7)8)32(36)33-38-27-15-16-28(39)29(27)34-35-38/h9-14,17-22,27,29H,15-16,33H2,1-8H3/t27-,29-/m1/s1
InChIKeyFNLXIMQDBORCIX-XRKRLSELSA-N
XLogP5.74
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide?
The IUPAC name of [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide (CID 139040216) is [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide.
What is the SMILES notation for [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide?
The canonical SMILES for [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[BH2-]N1N=N[C@H]2C(=O)CC[C@H]21.
What is the InChIKey of [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide?
The InChIKey is FNLXIMQDBORCIX-XRKRLSELSA-N. The full InChI is InChI=1S/C32H44BN5O/c1-19(2)23-11-9-12-24(20(3)4)30(23)36-17-18-37(31-25(21(5)6)13-10-14-26(31)22(7)8)32(36)33-38-27-15-16-28(39)29(27)34-35-38/h9-14,17-22,27,29H,15-16,33H2,1-8H3/t27-,29-/m1/s1.
What are the key properties of [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide?
[(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide has a molecular weight of 525.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[d]triazol-3-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boranuide is sourced from PubChem (CID 139040216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).