3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile

C66H45BN4S — CID 174100879

About 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile

3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile (PubChem CID 174100879) has the molecular formula C66H45BN4S and a molecular weight of 936.99 g/mol. Its IUPAC name is 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile
• PubChem CID: 174100879
• Molecular Formula: C66H45BN4S
• Molecular Weight: 936.99 g/mol
• Exact Mass: 936.35
• IUPAC Name: 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc(C#N)c4)cc1B3c1cc(-c3cccc(C#N)c3)ccc1S2
• InChI: InChI=1S/C66H45BN4S/c1-66(2,3)50-29-31-59-55(37-50)54-23-10-11-26-58(54)70(59)51-38-61-64-63(39-51)72-62-32-28-49(47-22-13-16-43(34-47)41-69)36-57(62)67(64)56-35-48(46-21-12-15-42(33-46)40-68)27-30-60(56)71(61)65-52(44-17-6-4-7-18-44)24-14-25-53(65)45-19-8-5-9-20-45/h4-39H,1-3H3
• InChIKey: NWJUGDWVLFVRAK-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 55.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.99
LogP ≤ 5	15.26
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 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile?

The IUPAC name of 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile (CID 174100879) is 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile.

What is the SMILES notation for 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile?

The canonical SMILES for 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc(C#N)c4)cc1B3c1cc(-c3cccc(C#N)c3)ccc1S2.

What is the InChIKey of 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile?

The InChIKey is NWJUGDWVLFVRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45BN4S/c1-66(2,3)50-29-31-59-55(37-50)54-23-10-11-26-58(54)70(59)51-38-61-64-63(39-51)72-62-32-28-49(47-22-13-16-43(34-47)41-69)36-57(62)67(64)56-35-48(46-21-12-15-42(33-46)40-68)27-30-60(56)71(61)65-52(44-17-6-4-7-18-44)24-14-25-53(65)45-19-8-5-9-20-45/h4-39H,1-3H3.

What are the key properties of 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile?

3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile has a molecular weight of 936.99 g/mol, XLogP of 15.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]benzonitrile is sourced from PubChem (CID 174100879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).