11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile

C71H48BN5 — CID 170529942

About 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile

11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile (PubChem CID 170529942) has the molecular formula C71H48BN5 and a molecular weight of 982.01 g/mol. Its IUPAC name is 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile.

Molecular Properties

• Compound Name: 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile
• PubChem CID: 170529942
• Molecular Formula: C71H48BN5
• Molecular Weight: 982.01 g/mol
• Exact Mass: 981.40
• IUPAC Name: 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)N(Cc1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(Cn3c4ccccc4c4ccccc43)cc3c1B2c1ccc(C#N)cc1N3Cc1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C71H48BN5/c1-74-54-37-39-64-68(43-54)77(47-62-57(52-24-10-4-11-25-52)32-19-33-58(62)53-26-12-5-13-27-53)70-42-49(45-75-65-34-16-14-28-59(65)60-29-15-17-35-66(60)75)41-69-71(70)72(64)63-38-36-48(44-73)40-67(63)76(69)46-61-55(50-20-6-2-7-21-50)30-18-31-56(61)51-22-8-3-9-23-51/h2-43H,45-47H2
• InChIKey: VJLARYAVMAVVLB-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 39.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.01
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

The IUPAC name of 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile (CID 170529942) is 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile.

What is the SMILES notation for 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

The canonical SMILES for 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile is [C-]#[N+]c1ccc2c(c1)N(Cc1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(Cn3c4ccccc4c4ccccc43)cc3c1B2c1ccc(C#N)cc1N3Cc1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

The InChIKey is VJLARYAVMAVVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48BN5/c1-74-54-37-39-64-68(43-54)77(47-62-57(52-24-10-4-11-25-52)32-19-33-58(62)53-26-12-5-13-27-53)70-42-49(45-75-65-34-16-14-28-59(65)60-29-15-17-35-66(60)75)41-69-71(70)72(64)63-38-36-48(44-73)40-67(63)76(69)46-61-55(50-20-6-2-7-21-50)30-18-31-56(61)51-22-8-3-9-23-51/h2-43H,45-47H2.

What are the key properties of 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile has a molecular weight of 982.01 g/mol, XLogP of 15.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(carbazol-9-ylmethyl)-8,14-bis[(2,6-diphenylphenyl)methyl]-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile is sourced from PubChem (CID 170529942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).