5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene

C54H52BN3 — CID 169287152

About 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene

5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene (PubChem CID 169287152) has the molecular formula C54H52BN3 and a molecular weight of 753.84 g/mol. Its IUPAC name is 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene
• PubChem CID: 169287152
• Molecular Formula: C54H52BN3
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.43
• IUPAC Name: 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1N(B2c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccc(C(C)(C)C)cc1N3c1ccccc1
• InChI: InChI=1S/C54H52BN3/c1-52(2,3)35-24-27-45-42(30-35)44-31-37(54(7,8)9)33-50-51(44)58(48-28-25-36(53(4,5)6)32-49(48)57(50)40-20-14-11-15-21-40)55(45)38-26-29-47-43(34-38)41-22-16-17-23-46(41)56(47)39-18-12-10-13-19-39/h10-34H,1-9H3
• InChIKey: LETWLZNNQQCOLE-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	13.38
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 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?

The IUPAC name of 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene (CID 169287152) is 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene.

What is the SMILES notation for 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?

The canonical SMILES for 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1N(B2c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccc(C(C)(C)C)cc1N3c1ccccc1.

What is the InChIKey of 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?

The InChIKey is LETWLZNNQQCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52BN3/c1-52(2,3)35-24-27-45-42(30-35)44-31-37(54(7,8)9)33-50-51(44)58(48-28-25-36(53(4,5)6)32-49(48)57(50)40-20-14-11-15-21-40)55(45)38-26-29-47-43(34-38)41-22-16-17-23-46(41)56(47)39-18-12-10-13-19-39/h10-34H,1-9H3.

What are the key properties of 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?

5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene has a molecular weight of 753.84 g/mol, XLogP of 13.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene is sourced from PubChem (CID 169287152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).