3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene

C134H103B2NO4 — CID 158180153

About 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene

3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene (PubChem CID 158180153) has the molecular formula C134H103B2NO4 and a molecular weight of 1812.92 g/mol. Its IUPAC name is 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene
• PubChem CID: 158180153
• Molecular Formula: C134H103B2NO4
• Molecular Weight: 1812.92 g/mol
• Exact Mass: 1811.81
• IUPAC Name: 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene
• SMILES: CC(C)(c1ccccc1)c1cc(-c2cc3c4c(c2)Oc2ccc(C(C)(C)c5ccccc5)cc2B4c2cc(C(C)(C)c4ccccc4)ccc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)(c1ccccc1)c1ccc2c(c1)B1c3cc(C(C)(C)c4ccccc4)ccc3Oc3cc(-c4cc(C#N)cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)O2
• InChI: InChI=1S/C71H57BO2.C63H46BNO2/c1-69(2,50-25-13-8-14-26-50)53-35-37-62-60(44-53)72-61-45-54(70(3,4)51-27-15-9-16-28-51)36-38-63(61)74-65-43-48(42-64(73-62)68(65)72)47-39-49(41-55(40-47)71(5,6)52-29-17-10-18-30-52)67-58-33-21-19-31-56(58)66(46-23-11-7-12-24-46)57-32-20-22-34-59(57)67;1-62(2,45-20-10-6-11-21-45)47-28-30-55-53(37-47)64-54-38-48(63(3,4)46-22-12-7-13-23-46)29-31-56(54)67-58-36-43(35-57(66-55)61(58)64)42-32-40(39-65)33-44(34-42)60-51-26-16-14-24-49(51)59(41-18-8-5-9-19-41)50-25-15-17-27-52(50)60/h7-45H,1-6H3;5-38H,1-4H3
• InChIKey: FYMIAZYWPPSZBO-UHFFFAOYSA-N
• XLogP: 30.94
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1812.92
LogP ≤ 5	30.94
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-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene?

The IUPAC name of 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene (CID 158180153) is 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene.

What is the SMILES notation for 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene?

The canonical SMILES for 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene is CC(C)(c1ccccc1)c1cc(-c2cc3c4c(c2)Oc2ccc(C(C)(C)c5ccccc5)cc2B4c2cc(C(C)(C)c4ccccc4)ccc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)(c1ccccc1)c1ccc2c(c1)B1c3cc(C(C)(C)c4ccccc4)ccc3Oc3cc(-c4cc(C#N)cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4)cc(c31)O2.

What is the InChIKey of 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene?

The InChIKey is FYMIAZYWPPSZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H57BO2.C63H46BNO2/c1-69(2,50-25-13-8-14-26-50)53-35-37-62-60(44-53)72-61-45-54(70(3,4)51-27-15-9-16-28-51)36-38-63(61)74-65-43-48(42-64(73-62)68(65)72)47-39-49(41-55(40-47)71(5,6)52-29-17-10-18-30-52)67-58-33-21-19-31-56(58)66(46-23-11-7-12-24-46)57-32-20-22-34-59(57)67;1-62(2,45-20-10-6-11-21-45)47-28-30-55-53(37-47)64-54-38-48(63(3,4)46-22-12-7-13-23-46)29-31-56(54)67-58-36-43(35-57(66-55)61(58)64)42-32-40(39-65)33-44(34-42)60-51-26-16-14-24-49(51)59(41-18-8-5-9-19-41)50-25-15-17-27-52(50)60/h7-45H,1-6H3;5-38H,1-4H3.

What are the key properties of 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene?

3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene has a molecular weight of 1812.92 g/mol, XLogP of 30.94, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,18-bis(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(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-4,18-bis(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(20),16,18-nonaene is sourced from PubChem (CID 158180153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).