4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]

C44H30B3O7- — CID 134943900

IUPAC4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
SMILESc1ccc(OB2OB(Oc3ccccc3)O[B-]3(O2)Oc2c(c(-c4ccccc4)cc4ccccc24)-c2c(-c4ccccc4)cc4ccccc4c2O3)cc1
InChIInChI=1S/C44H30B3O7/c1-5-17-31(18-6-1)39-29-33-21-13-15-27-37(33)43-41(39)42-40(32-19-7-2-8-20-32)30-34-22-14-16-28-38(34)44(42)51-47(50-43)53-45(48-35-23-9-3-10-24-35)52-46(54-47)49-36-25-11-4-12-26-36/h1-30H/q-1
InChIKeyDNJYYAJCTBTVDR-UHFFFAOYSA-N
MW703.15 g/mol
LogP10.39
Rot. Bonds6

About 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]

4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] (PubChem CID 134943900) has the molecular formula C44H30B3O7- and a molecular weight of 703.15 g/mol. Its IUPAC name is 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene].

Molecular Properties

Compound Name4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
PubChem CID134943900
Molecular FormulaC44H30B3O7-
Molecular Weight703.15 g/mol
Exact Mass703.23
IUPAC Name4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
SMILESc1ccc(OB2OB(Oc3ccccc3)O[B-]3(O2)Oc2c(c(-c4ccccc4)cc4ccccc24)-c2c(-c4ccccc4)cc4ccccc4c2O3)cc1
InChIInChI=1S/C44H30B3O7/c1-5-17-31(18-6-1)39-29-33-21-13-15-27-37(33)43-41(39)42-40(32-19-7-2-8-20-32)30-34-22-14-16-28-38(34)44(42)51-47(50-43)53-45(48-35-23-9-3-10-24-35)52-46(54-47)49-36-25-11-4-12-26-36/h1-30H/q-1
InChIKeyDNJYYAJCTBTVDR-UHFFFAOYSA-N
XLogP10.39
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] with MolForge

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Related Compounds

[(2R)-1-[3',23'-diphenyl-6-[(2R)-2-triethylsilyloxypropoxy]spiro[1,3,5-trioxa-2,6-dibora-4-boranuidacyclohexane-4,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-2-yl]oxypropan-2-yl]oxy-triethylsilane
CID 102448033
2-(1,3-diphenylanthracen-2-yl)-1,3-diphenylanthracene
CID 173204164
17-hydroxy-3,31-diphenyl-16,18-dioxa-17λ5-phosphaheptacyclo[17.12.0.02,15.05,14.08,13.020,29.021,26]hentriaconta-1(31),2,4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene 17-oxide;13-hydroxy-3,23-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 162169936
(2,3-diphenylnaphthalen-1-yl) dihydrogen phosphate
CID 141077100
4-phenylbenzo[e][1]benzofuran-1-one
CID 70541028
3-(4-methylphenyl)-1,2-diphenylnaphthalene
CID 178068265
2-(bromomethyl)-1-[2-(bromomethyl)-3-(4-phenylphenyl)naphthalen-1-yl]-3-(4-phenylphenyl)naphthalene
CID 58898275
dilithium;1-(2-oxido-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-olate
CID 52936759
1,2-diphenylpentacene
CID 22247158
9-phenanthren-9-yl-10-(2-phenylphenyl)anthracene
CID 58050569
9-phenanthren-9-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58895447
2-chloro-1,3-diphenylnaphthalene
CID 12697982

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?
The IUPAC name of 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] (CID 134943900) is 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene].
What is the SMILES notation for 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?
The canonical SMILES for 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] is c1ccc(OB2OB(Oc3ccccc3)O[B-]3(O2)Oc2c(c(-c4ccccc4)cc4ccccc24)-c2c(-c4ccccc4)cc4ccccc4c2O3)cc1.
What is the InChIKey of 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?
The InChIKey is DNJYYAJCTBTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30B3O7/c1-5-17-31(18-6-1)39-29-33-21-13-15-27-37(33)43-41(39)42-40(32-19-7-2-8-20-32)30-34-22-14-16-28-38(34)44(42)51-47(50-43)53-45(48-35-23-9-3-10-24-35)52-46(54-47)49-36-25-11-4-12-26-36/h1-30H/q-1.
What are the key properties of 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]?
4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] has a molecular weight of 703.15 g/mol, XLogP of 10.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenoxy-3',23'-diphenylspiro[1,3,5-trioxa-4,6-dibora-2-boranuidacyclohexane-2,13'-12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] is sourced from PubChem (CID 134943900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).