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]

C40H25BO4 — CID 134904349

IUPAChydron;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]
SMILES[H+].c1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2-3)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C40H24BO4/c1-5-13-29-25(9-1)17-21-33-37(29)38-30-14-6-2-10-26(30)18-22-34(38)43-41(42-33)44-35-23-19-27-11-3-7-15-31(27)39(35)40-32-16-8-4-12-28(32)20-24-36(40)45-41/h1-24H/q-1/p+1
InChIKeyAGZUCEMAPIHALM-UHFFFAOYSA-O
MW580.45 g/mol
LogP10.42
Rot. Bonds

About 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]

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] (PubChem CID 134904349) has the molecular formula C40H25BO4 and a molecular weight of 580.45 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Namehydron;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]
PubChem CID134904349
Molecular FormulaC40H25BO4
Molecular Weight580.45 g/mol
Exact Mass580.18
IUPAC Namehydron;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]
SMILES[H+].c1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2-3)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C40H24BO4/c1-5-13-29-25(9-1)17-21-33-37(29)38-30-14-6-2-10-26(30)18-22-34(38)43-41(42-33)44-35-23-19-27-11-3-7-15-31(27)39(35)40-32-16-8-4-12-28(32)20-24-36(40)45-41/h1-24H/q-1/p+1
InChIKeyAGZUCEMAPIHALM-UHFFFAOYSA-O
XLogP10.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is [H+].c1ccc2c3c(ccc2c1)O[B-]1(Oc2ccc4ccccc4c2-3)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 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]?
The InChIKey is AGZUCEMAPIHALM-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H24BO4/c1-5-13-29-25(9-1)17-21-33-37(29)38-30-14-6-2-10-26(30)18-22-34(38)43-41(42-33)44-35-23-19-27-11-3-7-15-31(27)39(35)40-32-16-8-4-12-28(32)20-24-36(40)45-41/h1-24H/q-1/p+1.
What are the key properties of 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]?
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] has a molecular weight of 580.45 g/mol, XLogP of 10.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 134904349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).