4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C43H29BO2 — CID 123477142

About 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 123477142) has the molecular formula C43H29BO2 and a molecular weight of 588.52 g/mol. Its IUPAC name is 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 123477142
• Molecular Formula: C43H29BO2
• Molecular Weight: 588.52 g/mol
• Exact Mass: 588.23
• IUPAC Name: 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3Oc3c(-c4ccccc4)cc(-c4ccccc4)c(c31)O2
• InChI: InChI=1S/C43H29BO2/c1-28-13-11-12-20-34(28)33-22-24-40-38(26-33)44-37-25-32(29-14-5-2-6-15-29)21-23-39(37)45-42-35(30-16-7-3-8-17-30)27-36(43(46-40)41(42)44)31-18-9-4-10-19-31/h2-27H,1H3
• InChIKey: OLQXNMQJZOMSLW-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 123477142) is 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3Oc3c(-c4ccccc4)cc(-c4ccccc4)c(c31)O2.

What is the InChIKey of 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OLQXNMQJZOMSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BO2/c1-28-13-11-12-20-34(28)33-22-24-40-38(26-33)44-37-25-32(29-14-5-2-6-15-29)21-23-39(37)45-42-35(30-16-7-3-8-17-30)27-36(43(46-40)41(42)44)31-18-9-4-10-19-31/h2-27H,1H3.

What are the key properties of 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 588.52 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 123477142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).