4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C58H43BN4 — CID 153497436

About 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153497436) has the molecular formula C58H43BN4 and a molecular weight of 806.82 g/mol. Its IUPAC name is 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 153497436
• Molecular Formula: C58H43BN4
• Molecular Weight: 806.82 g/mol
• Exact Mass: 806.36
• IUPAC Name: 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3cccc(c31)N2c1ccc(-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C58H43BN4/c1-58(2,3)38-27-36-54-48(37-38)59-47-19-8-13-24-53(47)62(41-32-28-39(29-33-41)60-49-20-9-4-15-43(49)44-16-5-10-21-50(44)60)55-25-14-26-56(57(55)59)63(54)42-34-30-40(31-35-42)61-51-22-11-6-17-45(51)46-18-7-12-23-52(46)61/h4-37H,1-3H3
• InChIKey: GUKKWYUNYDVQRA-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.82
LogP ≤ 5	13.26
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 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153497436) is 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3cccc(c31)N2c1ccc(-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is GUKKWYUNYDVQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN4/c1-58(2,3)38-27-36-54-48(37-38)59-47-19-8-13-24-53(47)62(41-32-28-39(29-33-41)60-49-20-9-4-15-43(49)44-16-5-10-21-50(44)60)55-25-14-26-56(57(55)59)63(54)42-34-30-40(31-35-42)61-51-22-11-6-17-45(51)46-18-7-12-23-52(46)61/h4-37H,1-3H3.

What are the key properties of 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 806.82 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153497436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).