13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C50H43BN2 — CID 168759394

About 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 168759394) has the molecular formula C50H43BN2 and a molecular weight of 682.72 g/mol. Its IUPAC name is 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 168759394
• Molecular Formula: C50H43BN2
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.35
• IUPAC Name: 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)c3c54)c2c1
• InChI: InChI=1S/C50H43BN2/c1-49(2,3)35-22-25-38-39-26-23-36(50(4,5)6)31-46(39)53(45(38)30-35)51-42-19-13-14-20-43(42)52-44-29-34(32-15-9-7-10-16-32)21-24-40(44)41-28-27-37(47(51)48(41)52)33-17-11-8-12-18-33/h7-31H,1-6H3
• InChIKey: YQFRMTOHWVWPIZ-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	11.79
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 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 168759394) is 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(B3c4ccccc4-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)c3c54)c2c1.

What is the InChIKey of 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is YQFRMTOHWVWPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43BN2/c1-49(2,3)35-22-25-38-39-26-23-36(50(4,5)6)31-46(39)53(45(38)30-35)51-42-19-13-14-20-43(42)52-44-29-34(32-15-9-7-10-16-32)21-24-40(44)41-28-27-37(47(51)48(41)52)33-17-11-8-12-18-33/h7-31H,1-6H3.

What are the key properties of 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 682.72 g/mol, XLogP of 11.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,7-ditert-butylcarbazol-9-yl)-4,11-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 168759394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).