3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile

C82H54BN5 — CID 170529996

About 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile

3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile (PubChem CID 170529996) has the molecular formula C82H54BN5 and a molecular weight of 1120.18 g/mol. Its IUPAC name is 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile
• PubChem CID: 170529996
• Molecular Formula: C82H54BN5
• Molecular Weight: 1120.18 g/mol
• Exact Mass: 1119.45
• IUPAC Name: 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)N(Cc2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3cccc(C#N)c3)cc2N4Cc2c(-c3ccccc3)cccc2-c2ccccc2)c1
• InChI: InChI=1S/C82H54BN5/c1-85-64-33-19-32-61(47-64)63-43-45-75-79(49-63)87(54-73-68(58-27-10-4-11-28-58)38-21-39-69(73)59-29-12-5-13-30-59)81-51-65(88-76-40-16-14-34-70(76)71-35-15-17-41-77(71)88)50-80-82(81)83(75)74-44-42-62(60-31-18-22-55(46-60)52-84)48-78(74)86(80)53-72-66(56-23-6-2-7-24-56)36-20-37-67(72)57-25-8-3-9-26-57/h2-51H,53-54H2
• InChIKey: ANNRANNPWNDAIN-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 39.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.18
LogP ≤ 5	19.03
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 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile?

The IUPAC name of 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile (CID 170529996) is 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile.

What is the SMILES notation for 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile?

The canonical SMILES for 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)N(Cc2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3cccc(C#N)c3)cc2N4Cc2c(-c3ccccc3)cccc2-c2ccccc2)c1.

What is the InChIKey of 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile?

The InChIKey is ANNRANNPWNDAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54BN5/c1-85-64-33-19-32-61(47-64)63-43-45-75-79(49-63)87(54-73-68(58-27-10-4-11-28-58)38-21-39-69(73)59-29-12-5-13-30-59)81-51-65(88-76-40-16-14-34-70(76)71-35-15-17-41-77(71)88)50-80-82(81)83(75)74-44-42-62(60-31-18-22-55(46-60)52-84)48-78(74)86(80)53-72-66(56-23-6-2-7-24-56)36-20-37-67(72)57-25-8-3-9-26-57/h2-51H,53-54H2.

What are the key properties of 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile?

3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile has a molecular weight of 1120.18 g/mol, XLogP of 19.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-17-(3-isocyanophenyl)-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-nonaen-5-yl]benzonitrile is sourced from PubChem (CID 170529996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).