(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]

C28H30BN2O2- — CID 164686753

IUPAC(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]
SMILESCC1(C)O[B-]2(OC1(C)C)N1C=CC(c3ccccc3)=C[C@@H]1[C@H]1C=C(c3ccccc3)C=CN12
InChIInChI=1S/C28H30BN2O2/c1-27(2)28(3,4)33-29(32-27)30-17-15-23(21-11-7-5-8-12-21)19-25(30)26-20-24(16-18-31(26)29)22-13-9-6-10-14-22/h5-20,25-26H,1-4H3/q-1/t25-,26-/m1/s1
InChIKeyKQAJGNUOMRTOQK-CLJLJLNGSA-N
MW437.37 g/mol
LogP5.60
Rot. Bonds2

About (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]

(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene] (PubChem CID 164686753) has the molecular formula C28H30BN2O2- and a molecular weight of 437.37 g/mol. Its IUPAC name is (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene].

Molecular Properties

Compound Name(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]
PubChem CID164686753
Molecular FormulaC28H30BN2O2-
Molecular Weight437.37 g/mol
Exact Mass437.24
IUPAC Name(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]
SMILESCC1(C)O[B-]2(OC1(C)C)N1C=CC(c3ccccc3)=C[C@@H]1[C@H]1C=C(c3ccccc3)C=CN12
InChIInChI=1S/C28H30BN2O2/c1-27(2)28(3,4)33-29(32-27)30-17-15-23(21-11-7-5-8-12-21)19-25(30)26-20-24(16-18-31(26)29)22-13-9-6-10-14-22/h5-20,25-26H,1-4H3/q-1/t25-,26-/m1/s1
InChIKeyKQAJGNUOMRTOQK-CLJLJLNGSA-N
XLogP5.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene] with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]?
The IUPAC name of (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene] (CID 164686753) is (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene].
What is the SMILES notation for (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]?
The canonical SMILES for (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene] is CC1(C)O[B-]2(OC1(C)C)N1C=CC(c3ccccc3)=C[C@@H]1[C@H]1C=C(c3ccccc3)C=CN12.
What is the InChIKey of (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]?
The InChIKey is KQAJGNUOMRTOQK-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H30BN2O2/c1-27(2)28(3,4)33-29(32-27)30-17-15-23(21-11-7-5-8-12-21)19-25(30)26-20-24(16-18-31(26)29)22-13-9-6-10-14-22/h5-20,25-26H,1-4H3/q-1/t25-,26-/m1/s1.
What are the key properties of (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene]?
(1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene] has a molecular weight of 437.37 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R)-4,4,5,5-tetramethyl-4',12'-diphenylspiro[1,3-dioxa-2-boranuidacyclopentane-2,8'-7,9-diaza-8-boranuidatricyclo[7.4.0.02,7]trideca-3,5,10,12-tetraene] is sourced from PubChem (CID 164686753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).