N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine

C90H76BN3O — CID 167359774

About N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine

N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine (PubChem CID 167359774) has the molecular formula C90H76BN3O and a molecular weight of 1226.43 g/mol. Its IUPAC name is N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine
• PubChem CID: 167359774
• Molecular Formula: C90H76BN3O
• Molecular Weight: 1226.43 g/mol
• Exact Mass: 1225.61
• IUPAC Name: N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine
• SMILES: CC(C)(c1ccccc1)c1ccc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc(C(C)(C)c5ccccc5)ccc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5c(-c7ccccc7)cccc56)cc2c43)cc1
• InChI: InChI=1S/C90H76BN3O/c1-87(2,62-31-17-10-18-32-62)66-45-51-71(52-46-66)93-79-55-49-68(89(5,6)64-35-21-12-22-36-64)57-77(79)91-78-58-69(90(7,8)65-37-23-13-24-38-65)50-56-80(78)94(72-53-47-67(48-54-72)88(3,4)63-33-19-11-20-34-63)83-60-73(59-82(93)84(83)91)92(70-39-25-14-26-40-70)81-44-28-43-76-75-42-27-41-74(85(75)95-86(76)81)61-29-15-9-16-30-61/h9-60H,1-8H3
• InChIKey: OOCYDBSYBXAVBD-UHFFFAOYSA-N
• XLogP: 22.11
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.43
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

The IUPAC name of N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine (CID 167359774) is N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine.

What is the SMILES notation for N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

The canonical SMILES for N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine is CC(C)(c1ccccc1)c1ccc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc(C(C)(C)c5ccccc5)ccc4N(c4ccc(C(C)(C)c5ccccc5)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5c(-c7ccccc7)cccc56)cc2c43)cc1.

What is the InChIKey of N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

The InChIKey is OOCYDBSYBXAVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H76BN3O/c1-87(2,62-31-17-10-18-32-62)66-45-51-71(52-46-66)93-79-55-49-68(89(5,6)64-35-21-12-22-36-64)57-77(79)91-78-58-69(90(7,8)65-37-23-13-24-38-65)50-56-80(78)94(72-53-47-67(48-54-72)88(3,4)63-33-19-11-20-34-63)83-60-73(59-82(93)84(83)91)92(70-39-25-14-26-40-70)81-44-28-43-76-75-42-27-41-74(85(75)95-86(76)81)61-29-15-9-16-30-61/h9-60H,1-8H3.

What are the key properties of N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine?

N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine has a molecular weight of 1226.43 g/mol, XLogP of 22.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-(6-phenyldibenzofuran-4-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-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-nonaen-11-amine is sourced from PubChem (CID 167359774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).