N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine

C52H40BNO2 — CID 156677064

About N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine

N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine (PubChem CID 156677064) has the molecular formula C52H40BNO2 and a molecular weight of 721.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine
• PubChem CID: 156677064
• Molecular Formula: C52H40BNO2
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.32
• IUPAC Name: N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4c(c2)Oc2cc(-c5ccccc5)ccc2B4c2ccc(-c4ccccc4)cc2O3)cc1
• InChI: InChI=1S/C52H40BNO2/c1-52(2,3)41-23-27-43(28-24-41)54(42-25-19-38(20-26-42)35-13-7-4-8-14-35)44-33-49-51-50(34-44)56-48-32-40(37-17-11-6-12-18-37)22-30-46(48)53(51)45-29-21-39(31-47(45)55-49)36-15-9-5-10-16-36/h4-34H,1-3H3
• InChIKey: MBQQNPHCIRBHHW-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine?

The IUPAC name of N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine (CID 156677064) is N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c4c(c2)Oc2cc(-c5ccccc5)ccc2B4c2ccc(-c4ccccc4)cc2O3)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine?

The InChIKey is MBQQNPHCIRBHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BNO2/c1-52(2,3)41-23-27-43(28-24-41)54(42-25-19-38(20-26-42)35-13-7-4-8-14-35)44-33-49-51-50(34-44)56-48-32-40(37-17-11-6-12-18-37)22-30-46(48)53(51)45-29-21-39(31-47(45)55-49)36-15-9-5-10-16-36/h4-34H,1-3H3.

What are the key properties of N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine?

N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine has a molecular weight of 721.71 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-5,17-diphenyl-N-(4-phenylphenyl)-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-nonaen-11-amine is sourced from PubChem (CID 156677064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).