3-(4-tert-butyl-8,14-dioxa-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

C49H34BNO2 — CID 159774082

About 3-(4-tert-butyl-8,14-dioxa-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-(4-tert-butyl-8,14-dioxa-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 159774082) has the molecular formula C49H34BNO2 and a molecular weight of 679.63 g/mol. Its IUPAC name is 3-(4-tert-butyl-8,14-dioxa-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-(4-tert-butyl-8,14-dioxa-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: 159774082
• Molecular Formula: C49H34BNO2
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.27
• IUPAC Name: 3-(4-tert-butyl-8,14-dioxa-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: CC(C)(C)c1ccc2c(c1)B1c3ccccc3Oc3cc(-c4cc(C#N)cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)O2
• InChI: InChI=1S/C49H34BNO2/c1-49(2,3)35-21-22-43-41(28-35)50-40-19-11-12-20-42(40)52-44-26-33(27-45(53-43)48(44)50)32-23-30(29-51)24-34(25-32)47-38-17-9-7-15-36(38)46(31-13-5-4-6-14-31)37-16-8-10-18-39(37)47/h4-28H,1-3H3
• InChIKey: JGDMJCXEKPCUNV-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-tert-butyl-8,14-dioxa-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-(4-tert-butyl-8,14-dioxa-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 159774082) is 3-(4-tert-butyl-8,14-dioxa-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-(4-tert-butyl-8,14-dioxa-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-(4-tert-butyl-8,14-dioxa-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 CC(C)(C)c1ccc2c(c1)B1c3ccccc3Oc3cc(-c4cc(C#N)cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)O2.

What is the InChIKey of 3-(4-tert-butyl-8,14-dioxa-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 JGDMJCXEKPCUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34BNO2/c1-49(2,3)35-21-22-43-41(28-35)50-40-19-11-12-20-42(40)52-44-26-33(27-45(53-43)48(44)50)32-23-30(29-51)24-34(25-32)47-38-17-9-7-15-36(38)46(31-13-5-4-6-14-31)37-16-8-10-18-39(37)47/h4-28H,1-3H3.

What are the key properties of 3-(4-tert-butyl-8,14-dioxa-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-(4-tert-butyl-8,14-dioxa-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 679.63 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-8,14-dioxa-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 159774082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).