15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene

C66H53BN2 — CID 174142168

About 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene

15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene (PubChem CID 174142168) has the molecular formula C66H53BN2 and a molecular weight of 884.98 g/mol. Its IUPAC name is 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene.

Molecular Properties

• Compound Name: 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
• PubChem CID: 174142168
• Molecular Formula: C66H53BN2
• Molecular Weight: 884.98 g/mol
• Exact Mass: 884.43
• IUPAC Name: 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene
• SMILES: c1ccc(-c2ccc(N3B4c5c(cc(-c6ccccc6)cc5-n5c6ccc(C78CC9CC%10CC(C7)C%109C8)cc6c6cc(C78CC9CC%10CC9(C7)C%10C8)cc4c65)-c4cc5ccccc5cc43)cc2)cc1
• InChI: InChI=1S/C66H53BN2/c1-3-9-38(10-4-1)40-15-18-51(19-16-40)69-59-24-42-14-8-7-13-41(42)22-52(59)54-23-43(39-11-5-2-6-12-39)25-60-61(54)67(69)57-30-46(64-32-48-21-44-31-65(48,36-64)56(44)35-64)29-55-53-28-45(17-20-58(53)68(60)62(55)57)63-33-49-26-47-27-50(34-63)66(47,49)37-63/h1-20,22-25,28-30,44,47-50,56H,21,26-27,31-37H2
• InChIKey: KVWJWWVKHKKJGS-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.98
LogP ≤ 5	14.66
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 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The IUPAC name of 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene (CID 174142168) is 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene.

What is the SMILES notation for 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The canonical SMILES for 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene is c1ccc(-c2ccc(N3B4c5c(cc(-c6ccccc6)cc5-n5c6ccc(C78CC9CC%10CC(C7)C%109C8)cc6c6cc(C78CC9CC%10CC9(C7)C%10C8)cc4c65)-c4cc5ccccc5cc43)cc2)cc1.

What is the InChIKey of 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

The InChIKey is KVWJWWVKHKKJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN2/c1-3-9-38(10-4-1)40-15-18-51(19-16-40)69-59-24-42-14-8-7-13-41(42)22-52(59)54-23-43(39-11-5-2-6-12-39)25-60-61(54)67(69)57-30-46(64-32-48-21-44-31-65(48,36-64)56(44)35-64)29-55-53-28-45(17-20-58(53)68(60)62(55)57)63-33-49-26-47-27-50(34-63)66(47,49)37-63/h1-20,22-25,28-30,44,47-50,56H,21,26-27,31-37H2.

What are the key properties of 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene?

15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene has a molecular weight of 884.98 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-2-(4-phenylphenyl)-22-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27-(7-tetracyclo[5.2.1.01,5.03,9]decanyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,19(24),20,22,25(31),26,28-tetradecaene is sourced from PubChem (CID 174142168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).