5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine

C76H52BN3 — CID 174126013

About 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine

5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine (PubChem CID 174126013) has the molecular formula C76H52BN3 and a molecular weight of 1018.09 g/mol. Its IUPAC name is 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine.

Molecular Properties

• Compound Name: 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine
• PubChem CID: 174126013
• Molecular Formula: C76H52BN3
• Molecular Weight: 1018.09 g/mol
• Exact Mass: 1017.43
• IUPAC Name: 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)N(c3cccc(-c5ccccc5)c3)B3c5ccc(-c6ccccc6)cc5N(c5cccc(-c6ccccc6)c5)c5c3c-4cc3ccccc53)cc2)cc1
• InChI: InChI=1S/C76H52BN3/c1-6-20-53(21-7-1)58-36-41-64(42-37-58)78(65-43-38-59(39-44-65)54-22-8-2-9-23-54)67-45-46-70-71-50-63-30-16-17-35-69(63)76-75(71)77(80(73(70)52-67)68-34-19-32-61(49-68)56-26-12-4-13-27-56)72-47-40-62(57-28-14-5-15-29-57)51-74(72)79(76)66-33-18-31-60(48-66)55-24-10-3-11-25-55/h1-52H
• InChIKey: GQOOUJZDHANCBM-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.09
LogP ≤ 5	19.35
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 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine?

The IUPAC name of 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine (CID 174126013) is 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine.

What is the SMILES notation for 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine?

The canonical SMILES for 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)N(c3cccc(-c5ccccc5)c3)B3c5ccc(-c6ccccc6)cc5N(c5cccc(-c6ccccc6)c5)c5c3c-4cc3ccccc53)cc2)cc1.

What is the InChIKey of 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine?

The InChIKey is GQOOUJZDHANCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52BN3/c1-6-20-53(21-7-1)58-36-41-64(42-37-58)78(65-43-38-59(39-44-65)54-22-8-2-9-23-54)67-45-46-70-71-50-63-30-16-17-35-69(63)76-75(71)77(80(73(70)52-67)68-34-19-32-61(49-68)56-26-12-4-13-27-56)72-47-40-62(57-28-14-5-15-29-57)51-74(72)79(76)66-33-18-31-60(48-66)55-24-10-3-11-25-55/h1-52H.

What are the key properties of 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine?

5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine has a molecular weight of 1018.09 g/mol, XLogP of 19.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-8,24-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-21-amine is sourced from PubChem (CID 174126013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).