18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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

C43H40BNO — CID 163975964

About 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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

18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 163975964) has the molecular formula C43H40BNO and a molecular weight of 597.61 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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: 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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: 163975964
• Molecular Formula: C43H40BNO
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.32
• IUPAC Name: 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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: Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3-c3ccc4ccccc4c3)c3cccc(c31)O2
• InChI: InChI=1S/C43H40BNO/c1-27-15-22-39-35(23-27)44-34-26-32(43(5,6)7)19-21-37(34)45(38-13-10-14-40(46-39)41(38)44)36-20-18-31(42(2,3)4)25-33(36)30-17-16-28-11-8-9-12-29(28)24-30/h8-26H,1-7H3
• InChIKey: SUDMDUZSOHNNRV-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	9.82
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 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 163975964) is 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 Cc1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3-c3ccc4ccccc4c3)c3cccc(c31)O2.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 SUDMDUZSOHNNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40BNO/c1-27-15-22-39-35(23-27)44-34-26-32(43(5,6)7)19-21-37(34)45(38-13-10-14-40(46-39)41(38)44)36-20-18-31(42(2,3)4)25-33(36)30-17-16-28-11-8-9-12-29(28)24-30/h8-26H,1-7H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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?

18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 597.61 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butyl-2-naphthalen-2-ylphenyl)-4-methyl-8-oxa-14-aza-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 163975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).