4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

C40H31BN2 — CID 156881585

About 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene (PubChem CID 156881585) has the molecular formula C40H31BN2 and a molecular weight of 550.51 g/mol. Its IUPAC name is 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
• PubChem CID: 156881585
• Molecular Formula: C40H31BN2
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c3cccc4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2cccc(-c3ccccc3)c21
• InChI: InChI=1S/C40H31BN2/c1-40(2,3)27-23-24-30-32-18-12-20-34-39(32)42(37(30)25-27)36-22-10-8-19-33(36)41(34)43-35-21-9-7-15-29(35)31-17-11-16-28(38(31)43)26-13-5-4-6-14-26/h4-25H,1-3H3
• InChIKey: RNVFIJFEDKIIFD-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	8.82
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 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene (CID 156881585) is 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene is CC(C)(C)c1ccc2c3cccc4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2cccc(-c3ccccc3)c21.

What is the InChIKey of 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

The InChIKey is RNVFIJFEDKIIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BN2/c1-40(2,3)27-23-24-30-32-18-12-20-34-39(32)42(37(30)25-27)36-22-10-8-19-33(36)41(34)43-35-21-9-7-15-29(35)31-17-11-16-28(38(31)43)26-13-5-4-6-14-26/h4-25H,1-3H3.

What are the key properties of 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?

4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene has a molecular weight of 550.51 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 156881585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).