11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine

C67H48BN3 — CID 174123169

About 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine

11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine (PubChem CID 174123169) has the molecular formula C67H48BN3 and a molecular weight of 905.95 g/mol. Its IUPAC name is 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine.

Molecular Properties

• Compound Name: 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
• PubChem CID: 174123169
• Molecular Formula: C67H48BN3
• Molecular Weight: 905.95 g/mol
• Exact Mass: 905.39
• IUPAC Name: 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
• SMILES: Cc1ccccc1-c1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3N(c1cccc(-c3ccccc3)c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2
• InChI: InChI=1S/C67H48BN3/c1-47-21-17-18-36-60(47)54-43-62-61-39-38-58(69(55-30-13-5-14-31-55)56-32-15-6-16-33-56)46-64(61)71(59-35-20-29-52(42-59)49-24-9-3-10-25-49)68-63-40-37-53(50-26-11-4-12-27-50)44-65(63)70(66(45-54)67(62)68)57-34-19-28-51(41-57)48-22-7-2-8-23-48/h2-46H,1H3
• InChIKey: RSQDTDBJGUDRKT-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.95
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The IUPAC name of 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine (CID 174123169) is 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine.

What is the SMILES notation for 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The canonical SMILES for 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine is Cc1ccccc1-c1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1cc(-c4ccccc4)ccc1B3N(c1cccc(-c3ccccc3)c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.

What is the InChIKey of 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

The InChIKey is RSQDTDBJGUDRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48BN3/c1-47-21-17-18-36-60(47)54-43-62-61-39-38-58(69(55-30-13-5-14-31-55)56-32-15-6-16-33-56)46-64(61)71(59-35-20-29-52(42-59)49-24-9-3-10-25-49)68-63-40-37-53(50-26-11-4-12-27-50)44-65(63)70(66(45-54)67(62)68)57-34-19-28-51(41-57)48-22-7-2-8-23-48/h2-46H,1H3.

What are the key properties of 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine?

11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine has a molecular weight of 905.95 g/mol, XLogP of 16.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine is sourced from PubChem (CID 174123169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).