(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C20H14BNO2 — CID 139073984

IUPAC(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESc1ccc2c(c1)CO[B@-]21Oc2cccc3ccc4ccc[n+]1c4c23
InChIInChI=1S/C20H14BNO2/c1-2-8-17-16(5-1)13-23-21(17)22-12-4-7-15-11-10-14-6-3-9-18(24-21)19(14)20(15)22/h1-12H,13H2/t21-/m0/s1
InChIKeyIINHGQJBVXEEEN-NRFANRHFSA-N
MW311.15 g/mol
LogP2.90
Rot. Bonds

About (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139073984) has the molecular formula C20H14BNO2 and a molecular weight of 311.15 g/mol. Its IUPAC name is (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Name(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139073984
Molecular FormulaC20H14BNO2
Molecular Weight311.15 g/mol
Exact Mass311.11
IUPAC Name(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESc1ccc2c(c1)CO[B@-]21Oc2cccc3ccc4ccc[n+]1c4c23
InChIInChI=1S/C20H14BNO2/c1-2-8-17-16(5-1)13-23-21(17)22-12-4-7-15-11-10-14-6-3-9-18(24-21)19(14)20(15)22/h1-12H,13H2/t21-/m0/s1
InChIKeyIINHGQJBVXEEEN-NRFANRHFSA-N
XLogP2.90
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] with MolForge

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Related Compounds

(2R)-2-(2-fluoro-3-pyridinyl)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139199172
6,28-diazonianonacyclo[16.12.0.02,6.02,28.03,16.04,13.05,10.021,30.024,29]triaconta-1(18),3(16),4(13),5(10),6,8,11,14,19,21(30),22,24(29),25,27-tetradecaene
CID 158761818
22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene
CID 158946789
(NE)-N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-ylidene)hydroxylamine
CID 121008796
1,2-dihydroacenaphthylene
CID 161018660
1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene
CID 19877905
10,12-dioxa-2,20-diazoniaheptacyclo[19.7.1.02,11.04,9.011,20.013,18.025,29]nonacosa-1(28),2,4,6,8,13,15,17,19,21,23,25(29),26-tridecaene
CID 23392780
7-naphthalen-1-yl-2,2-diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
CID 139129271
1,4-dioxane;pyrene
CID 88726841
pyrene;zirconium
CID 175873743
pyrene;dihydrobromide
CID 172822251
N-phenyl-9,10-dihydropyren-1-amine
CID 163541259

Frequently Asked Questions

What is the IUPAC name of (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139073984) is (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene].
What is the SMILES notation for (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is c1ccc2c(c1)CO[B@-]21Oc2cccc3ccc4ccc[n+]1c4c23.
What is the InChIKey of (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is IINHGQJBVXEEEN-NRFANRHFSA-N. The full InChI is InChI=1S/C20H14BNO2/c1-2-8-17-16(5-1)13-23-21(17)22-12-4-7-15-11-10-14-6-3-9-18(24-21)19(14)20(15)22/h1-12H,13H2/t21-/m0/s1.
What are the key properties of (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 311.15 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139073984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).