4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene

C40H34BN5 — CID 163711428

About 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene

4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene (PubChem CID 163711428) has the molecular formula C40H34BN5 and a molecular weight of 595.56 g/mol. Its IUPAC name is 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene.

Molecular Properties

• Compound Name: 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene
• PubChem CID: 163711428
• Molecular Formula: C40H34BN5
• Molecular Weight: 595.56 g/mol
• Exact Mass: 595.29
• IUPAC Name: 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)ncn3-c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1cc(C(C)(C)C)cc2ncn-3c12
• InChI: InChI=1S/C40H34BN5/c1-39(2,3)23-15-28-37-30(17-23)42-21-44(37)34-19-25(46-32-13-9-7-11-26(32)27-12-8-10-14-33(27)46)20-35-36(34)41(28)29-16-24(40(4,5)6)18-31-38(29)45(35)22-43-31/h7-22H,1-6H3
• InChIKey: LGIRGSRTGSTZIG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene?

The IUPAC name of 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene (CID 163711428) is 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene.

What is the SMILES notation for 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene?

The canonical SMILES for 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene is CC(C)(C)c1cc2c3c(c1)ncn3-c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1cc(C(C)(C)C)cc2ncn-3c12.

What is the InChIKey of 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene?

The InChIKey is LGIRGSRTGSTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BN5/c1-39(2,3)23-15-28-37-30(17-23)42-21-44(37)34-19-25(46-32-13-9-7-11-26(32)27-12-8-10-14-33(27)46)20-35-36(34)41(28)29-16-24(40(4,5)6)18-31-38(29)45(35)22-43-31/h7-22H,1-6H3.

What are the key properties of 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene?

4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene has a molecular weight of 595.56 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene is sourced from PubChem (CID 163711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).