4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]

C20H12BO4- — CID 58795481

IUPAC4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]
SMILESc1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2O1)O3
InChIInChI=1S/C20H12BO4/c1-3-7-15-13(5-1)9-11-17-19(15)24-21(22-17)23-18-12-10-14-6-2-4-8-16(14)20(18)25-21/h1-12H/q-1
InChIKeyYMPYBPLYVFJOQU-UHFFFAOYSA-N
MW327.12 g/mol
LogP4.67
Rot. Bonds

About 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]

4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene] (PubChem CID 58795481) has the molecular formula C20H12BO4- and a molecular weight of 327.12 g/mol. Its IUPAC name is 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene].

Molecular Properties

Compound Name4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]
PubChem CID58795481
Molecular FormulaC20H12BO4-
Molecular Weight327.12 g/mol
Exact Mass327.08
IUPAC Name4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]
SMILESc1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2O1)O3
InChIInChI=1S/C20H12BO4/c1-3-7-15-13(5-1)9-11-17-19(15)24-21(22-17)23-18-12-10-14-6-2-4-8-16(14)20(18)25-21/h1-12H/q-1
InChIKeyYMPYBPLYVFJOQU-UHFFFAOYSA-N
XLogP4.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydron;13,13'-spirobi[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 134904349
hydron;2,33,34,37-tetraoxa-1-boranuidanonacyclo[16.15.2.21,9.03,8.011,16.019,24.026,35.027,32.017,36]heptatriaconta-3,5,7,9,11,13,15,17(36),18(35),19,21,23,25,27,29,31-hexadecaene
CID 134904289
2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 58185057
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[(2R)-2,3-dihydrobenzo[h][1,4]benzodioxin-2-yl]methanol
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CID 176766082
14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaene
CID 171757612
(1R,13R)-12,24-dioxa-25-azoniahexacyclo[11.11.1.02,11.05,10.014,23.017,22]pentacosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene
CID 11896403
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Frequently Asked Questions

What is the IUPAC name of 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]?
The IUPAC name of 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene] (CID 58795481) is 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene].
What is the SMILES notation for 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]?
The canonical SMILES for 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene] is c1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2O1)O3.
What is the InChIKey of 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]?
The InChIKey is YMPYBPLYVFJOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BO4/c1-3-7-15-13(5-1)9-11-17-19(15)24-21(22-17)23-18-12-10-14-6-2-4-8-16(14)20(18)25-21/h1-12H/q-1.
What are the key properties of 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene]?
4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene] has a molecular weight of 327.12 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'-spirobi[3,5-dioxa-4-boranuidatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,9,11-pentaene] is sourced from PubChem (CID 58795481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).