11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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

C52H51BN4 — CID 156629891

About 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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

11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 156629891) has the molecular formula C52H51BN4 and a molecular weight of 742.82 g/mol. Its IUPAC name is 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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: 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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: 156629891
• Molecular Formula: C52H51BN4
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.42
• IUPAC Name: 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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: CCc1ccc(N2c3ccc(-c4cc(C(C)C)ccn4)cc3B3c4cc(-c5cc(C(C)C)ccn5)ccc4N(c4ccc(CC)cc4)c4cc(CC)cc2c43)cc1
• InChI: InChI=1S/C52H51BN4/c1-8-35-11-17-42(18-12-35)56-48-21-15-40(46-31-38(33(4)5)23-25-54-46)29-44(48)53-45-30-41(47-32-39(34(6)7)24-26-55-47)16-22-49(45)57(43-19-13-36(9-2)14-20-43)51-28-37(10-3)27-50(56)52(51)53/h11-34H,8-10H2,1-7H3
• InChIKey: AUTWMNTVKHNOTG-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 156629891) is 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 CCc1ccc(N2c3ccc(-c4cc(C(C)C)ccn4)cc3B3c4cc(-c5cc(C(C)C)ccn5)ccc4N(c4ccc(CC)cc4)c4cc(CC)cc2c43)cc1.

What is the InChIKey of 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 AUTWMNTVKHNOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN4/c1-8-35-11-17-42(18-12-35)56-48-21-15-40(46-31-38(33(4)5)23-25-54-46)29-44(48)53-45-30-41(47-32-39(34(6)7)24-26-55-47)16-22-49(45)57(43-19-13-36(9-2)14-20-43)51-28-37(10-3)27-50(56)52(51)53/h11-34H,8-10H2,1-7H3.

What are the key properties of 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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?

11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 742.82 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-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 156629891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).