lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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

C43H32BLiO3 — CID 23669192

IUPAClithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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
SMILESCC(C)O[B-]1(C#Cc2ccccc2)Oc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)O1.[Li+]
InChIInChI=1S/C43H32BO3.Li/c1-30(2)45-44(27-26-31-16-6-3-7-17-31)46-42-38(32-18-8-4-9-19-32)28-34-22-12-14-24-36(34)40(42)41-37-25-15-13-23-35(37)29-39(43(41)47-44)33-20-10-5-11-21-33;/h3-25,28-30H,1-2H3;/q-1;+1
InChIKeyRQIKVHRNCGBDBA-UHFFFAOYSA-N
MW614.48 g/mol
LogP7.72
Rot. Bonds4

About lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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

lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 23669192) has the molecular formula C43H32BLiO3 and a molecular weight of 614.48 g/mol. Its IUPAC name is lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 Namelithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 CID23669192
Molecular FormulaC43H32BLiO3
Molecular Weight614.48 g/mol
Exact Mass614.26
IUPAC Namelithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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
SMILESCC(C)O[B-]1(C#Cc2ccccc2)Oc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)O1.[Li+]
InChIInChI=1S/C43H32BO3.Li/c1-30(2)45-44(27-26-31-16-6-3-7-17-31)46-42-38(32-18-8-4-9-19-32)28-34-22-12-14-24-36(34)40(42)41-37-25-15-13-23-35(37)29-39(43(41)47-44)33-20-10-5-11-21-33;/h3-25,28-30H,1-2H3;/q-1;+1
InChIKeyRQIKVHRNCGBDBA-UHFFFAOYSA-N
XLogP7.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.48
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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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Related Compounds

13-methyl-10,16-bis(4-phenylphenyl)-12,14-dioxa-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 135083340
dilithium;1-(2-oxido-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-olate
CID 52936759
13-hydroxy-10,16-bis(4-methylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110717
13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 135081905
2-chloro-1,3-diphenylnaphthalene
CID 12697982
N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
CID 162394444
13-hydroxy-10,16-bis(2-methoxyphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 102147274
4-phenylbenzo[e][1]benzofuran-1-one
CID 70541028
3-(4-methylphenyl)-1,2-diphenylnaphthalene
CID 178068265
13-oxo-N-[13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 170534791
5-phenylbenzo[b]fluoren-11-one
CID 10494864
N-[1-(2-acetamido-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-yl]acetamide
CID 102425196

Frequently Asked Questions

What is the IUPAC name of lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 23669192) is lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 CC(C)O[B-]1(C#Cc2ccccc2)Oc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)O1.[Li+].
What is the InChIKey of lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 RQIKVHRNCGBDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32BO3.Li/c1-30(2)45-44(27-26-31-16-6-3-7-17-31)46-42-38(32-18-8-4-9-19-32)28-34-22-12-14-24-36(34)40(42)41-37-25-15-13-23-35(37)29-39(43(41)47-44)33-20-10-5-11-21-33;/h3-25,28-30H,1-2H3;/q-1;+1.
What are the key properties of lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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?
lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 614.48 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 10,16-diphenyl-13-(2-phenylethynyl)-13-propan-2-yloxy-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 23669192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).