3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile

C57H33BN2S2 — CID 160615313

About 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile

3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 160615313) has the molecular formula C57H33BN2S2 and a molecular weight of 820.85 g/mol. Its IUPAC name is 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
• PubChem CID: 160615313
• Molecular Formula: C57H33BN2S2
• Molecular Weight: 820.85 g/mol
• Exact Mass: 820.22
• IUPAC Name: 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
• SMILES: N#Cc1cc(-c2cc3c4c(c2)Sc2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C57H33BN2S2/c59-34-35-28-37(30-39(29-35)56-45-20-6-4-18-43(45)55(36-14-2-1-3-15-36)44-19-5-7-21-46(44)56)38-31-53-57-54(32-38)62-52-33-40(26-27-48(52)58(57)47-22-10-13-25-51(47)61-53)60-49-23-11-8-16-41(49)42-17-9-12-24-50(42)60/h1-33H
• InChIKey: YBZZBSNNNCZMEZ-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 28.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.85
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The IUPAC name of 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile (CID 160615313) is 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile.

What is the SMILES notation for 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The canonical SMILES for 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile is N#Cc1cc(-c2cc3c4c(c2)Sc2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The InChIKey is YBZZBSNNNCZMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33BN2S2/c59-34-35-28-37(30-39(29-35)56-45-20-6-4-18-43(45)55(36-14-2-1-3-15-36)44-19-5-7-21-46(44)56)38-31-53-57-54(32-38)62-52-33-40(26-27-48(52)58(57)47-22-10-13-25-51(47)61-53)60-49-23-11-8-16-41(49)42-17-9-12-24-50(42)60/h1-33H.

What are the key properties of 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 820.85 g/mol, XLogP of 13.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbazol-9-yl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 160615313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).