8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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

C68H53BN2 — CID 158965020

About 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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

8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 158965020) has the molecular formula C68H53BN2 and a molecular weight of 909.00 g/mol. Its IUPAC name is 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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: 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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: 158965020
• Molecular Formula: C68H53BN2
• Molecular Weight: 909.00 g/mol
• Exact Mass: 908.43
• IUPAC Name: 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc3c1B2c1ccc(C(C)(C)c2ccccc2)cc1N3c1ccccc1
• InChI: InChI=1S/C68H53BN2/c1-67(2,48-26-12-6-13-27-48)50-38-40-58-60(44-50)70(52-30-16-8-17-31-52)62-42-47(65-56-36-22-20-34-54(56)64(46-24-10-5-11-25-46)55-35-21-23-37-57(55)65)43-63-66(62)69(58)59-41-39-51(68(3,4)49-28-14-7-15-29-49)45-61(59)71(63)53-32-18-9-19-33-53/h5-45H,1-4H3
• InChIKey: RAMPSRYFZZKECI-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.00
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 158965020) is 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc3c1B2c1ccc(C(C)(C)c2ccccc2)cc1N3c1ccccc1.

What is the InChIKey of 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 RAMPSRYFZZKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN2/c1-67(2,48-26-12-6-13-27-48)50-38-40-58-60(44-50)70(52-30-16-8-17-31-52)62-42-47(65-56-36-22-20-34-54(56)64(46-24-10-5-11-25-46)55-35-21-23-37-57(55)65)43-63-66(62)69(58)59-41-39-51(68(3,4)49-28-14-7-15-29-49)45-61(59)71(63)53-32-18-9-19-33-53/h5-45H,1-4H3.

What are the key properties of 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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?

8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 909.00 g/mol, XLogP of 16.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-11-(10-phenylanthracen-9-yl)-5,17-bis(2-phenylpropan-2-yl)-8,14-diaza-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 158965020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).