3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene

C116H83B2NO4 — CID 158309353

About 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene

3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene (PubChem CID 158309353) has the molecular formula C116H83B2NO4 and a molecular weight of 1576.57 g/mol. Its IUPAC name is 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene.

Molecular Properties

• Compound Name: 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene
• PubChem CID: 158309353
• Molecular Formula: C116H83B2NO4
• Molecular Weight: 1576.57 g/mol
• Exact Mass: 1575.65
• IUPAC Name: 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene
• SMILES: CC(C)(c1ccccc1)c1cc(-c2cc3c4c(c2)Oc2ccc(C(C)(C)c5ccccc5)cc2B4c2ccccc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)(c1ccccc1)c1ccc2c(c1)B1c3ccccc3Oc3cc(-c4cc(C#N)cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)O2
• InChI: InChI=1S/C62H47BO2.C54H36BNO2/c1-61(2,44-22-10-6-11-23-44)46-32-33-55-53(39-46)63-52-30-18-19-31-54(52)64-56-37-42(38-57(65-55)60(56)63)41-34-43(36-47(35-41)62(3,4)45-24-12-7-13-25-45)59-50-28-16-14-26-48(50)58(40-20-8-5-9-21-40)49-27-15-17-29-51(49)59;1-54(2,39-17-7-4-8-18-39)40-25-26-48-46(32-40)55-45-23-13-14-24-47(45)57-49-30-37(31-50(58-48)53(49)55)36-27-34(33-56)28-38(29-36)52-43-21-11-9-19-41(43)51(35-15-5-3-6-16-35)42-20-10-12-22-44(42)52/h5-39H,1-4H3;3-32H,1-2H3
• InChIKey: GNMGCLUIWZWMMI-UHFFFAOYSA-N
• XLogP: 26.29
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1576.57
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

The IUPAC name of 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene (CID 158309353) is 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene.

What is the SMILES notation for 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

The canonical SMILES for 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene is CC(C)(c1ccccc1)c1cc(-c2cc3c4c(c2)Oc2ccc(C(C)(C)c5ccccc5)cc2B4c2ccccc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)(c1ccccc1)c1ccc2c(c1)B1c3ccccc3Oc3cc(-c4cc(C#N)cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)O2.

What is the InChIKey of 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

The InChIKey is GNMGCLUIWZWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BO2.C54H36BNO2/c1-61(2,44-22-10-6-11-23-44)46-32-33-55-53(39-46)63-52-30-18-19-31-54(52)64-56-37-42(38-57(65-55)60(56)63)41-34-43(36-47(35-41)62(3,4)45-24-12-7-13-25-45)59-50-28-16-14-26-48(50)58(40-20-8-5-9-21-40)49-27-15-17-29-51(49)59;1-54(2,39-17-7-4-8-18-39)40-25-26-48-46(32-40)55-45-23-13-14-24-47(45)57-49-30-37(31-50(58-48)53(49)55)36-27-34(33-56)28-38(29-36)52-43-21-11-9-19-41(43)51(35-15-5-3-6-16-35)42-20-10-12-22-44(42)52/h5-39H,1-4H3;3-32H,1-2H3.

What are the key properties of 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene?

3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene has a molecular weight of 1576.57 g/mol, XLogP of 26.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-phenylanthracen-9-yl)-5-[4-(2-phenylpropan-2-yl)-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]benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4-(2-phenylpropan-2-yl)-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-nonaene is sourced from PubChem (CID 158309353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).