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

C44H31BO2 — CID 123456393

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

4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 123456393) has the molecular formula C44H31BO2 and a molecular weight of 602.54 g/mol. Its IUPAC name is 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 123456393
• Molecular Formula: C44H31BO2
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.24
• IUPAC Name: 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3Oc3c(-c4ccccc4C)cc(-c4ccccc4)c(c31)O2
• InChI: InChI=1S/C44H31BO2/c1-28-13-9-11-19-34(28)33-22-24-41-39(26-33)45-38-25-32(30-15-5-3-6-16-30)21-23-40(38)47-44-37(35-20-12-10-14-29(35)2)27-36(43(46-41)42(44)45)31-17-7-4-8-18-31/h3-27H,1-2H3
• InChIKey: ZHTFXTNPTJVYJE-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	9.70
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 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 123456393) is 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

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

The canonical SMILES for 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3Oc3c(-c4ccccc4C)cc(-c4ccccc4)c(c31)O2.

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

The InChIKey is ZHTFXTNPTJVYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31BO2/c1-28-13-9-11-19-34(28)33-22-24-41-39(26-33)45-38-25-32(30-15-5-3-6-16-30)21-23-40(38)47-44-37(35-20-12-10-14-29(35)2)27-36(43(46-41)42(44)45)31-17-7-4-8-18-31/h3-27H,1-2H3.

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

4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 602.54 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 123456393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).