3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile

C90H70BN5 — CID 170530013

About 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile

3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile (PubChem CID 170530013) has the molecular formula C90H70BN5 and a molecular weight of 1232.40 g/mol. Its IUPAC name is 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile
• PubChem CID: 170530013
• Molecular Formula: C90H70BN5
• Molecular Weight: 1232.40 g/mol
• Exact Mass: 1231.57
• IUPAC Name: 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)B2c4cc(-c5cccc(C#N)c5)ccc4N(Cc4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3Cc2c(-c3ccccc3)cccc2-c2ccccc2)c1
• InChI: InChI=1S/C90H70BN5/c1-89(2,3)68-42-46-82-76(52-68)77-53-69(90(4,5)6)43-47-83(77)96(82)71-54-86-88-87(55-71)95(58-79-74(62-29-16-10-17-30-62)38-23-39-75(79)63-31-18-11-19-32-63)85-45-41-67(65-34-21-35-70(49-65)93-7)51-81(85)91(88)80-50-66(64-33-20-24-59(48-64)56-92)40-44-84(80)94(86)57-78-72(60-25-12-8-13-26-60)36-22-37-73(78)61-27-14-9-15-28-61/h8-55H,57-58H2,1-6H3
• InChIKey: XGRLVZUVLIIMAL-UHFFFAOYSA-N
• XLogP: 21.62
• TPSA: 39.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.40
LogP ≤ 5	21.62
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-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile?

The IUPAC name of 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile (CID 170530013) is 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile.

What is the SMILES notation for 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile?

The canonical SMILES for 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)B2c4cc(-c5cccc(C#N)c5)ccc4N(Cc4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3Cc2c(-c3ccccc3)cccc2-c2ccccc2)c1.

What is the InChIKey of 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile?

The InChIKey is XGRLVZUVLIIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H70BN5/c1-89(2,3)68-42-46-82-76(52-68)77-53-69(90(4,5)6)43-47-83(77)96(82)71-54-86-88-87(55-71)95(58-79-74(62-29-16-10-17-30-62)38-23-39-75(79)63-31-18-11-19-32-63)85-45-41-67(65-34-21-35-70(49-65)93-7)51-81(85)91(88)80-50-66(64-33-20-24-59(48-64)56-92)40-44-84(80)94(86)57-78-72(60-25-12-8-13-26-60)36-22-37-73(78)61-27-14-9-15-28-61/h8-55H,57-58H2,1-6H3.

What are the key properties of 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile?

3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile has a molecular weight of 1232.40 g/mol, XLogP of 21.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[(2,6-diphenylphenyl)methyl]-18-(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-4-yl]benzonitrile is sourced from PubChem (CID 170530013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).