11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C78H77BN2 — CID 168725299

About 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 168725299) has the molecular formula C78H77BN2 and a molecular weight of 1053.30 g/mol. Its IUPAC name is 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 168725299
• Molecular Formula: C78H77BN2
• Molecular Weight: 1053.30 g/mol
• Exact Mass: 1052.62
• IUPAC Name: 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cccc(N2c3cc(-c4c(C(C)C)cccc4C(C)C)ccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5c(C(C)C)cccc5C(C)C)cc2c43)c1
• InChI: InChI=1S/C78H77BN2/c1-48(2)63-29-20-30-64(49(3)4)75(63)58-27-19-28-62(43-58)81-72-45-59(76-65(50(5)6)31-21-32-66(76)51(7)8)37-41-69(72)79-70-44-57(55-25-17-14-18-26-55)38-42-71(70)80(61-39-35-56(36-40-61)54-23-15-13-16-24-54)73-46-60(47-74(81)78(73)79)77-67(52(9)10)33-22-34-68(77)53(11)12/h13-53H,1-12H3
• InChIKey: NKXZGODLNCYIKR-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.30
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 168725299) is 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)c1cccc(C(C)C)c1-c1cccc(N2c3cc(-c4c(C(C)C)cccc4C(C)C)ccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(-c5c(C(C)C)cccc5C(C)C)cc2c43)c1.

What is the InChIKey of 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is NKXZGODLNCYIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H77BN2/c1-48(2)63-29-20-30-64(49(3)4)75(63)58-27-19-28-62(43-58)81-72-45-59(76-65(50(5)6)31-21-32-66(76)51(7)8)37-41-69(72)79-70-44-57(55-25-17-14-18-26-55)38-42-71(70)80(61-39-35-56(36-40-61)54-23-15-13-16-24-54)73-46-60(47-74(81)78(73)79)77-67(52(9)10)33-22-34-68(77)53(11)12/h13-53H,1-12H3.

What are the key properties of 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1053.30 g/mol, XLogP of 20.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 168725299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).