64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene

C76H41BN4 — CID 176875928

About 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene

64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene (PubChem CID 176875928) has the molecular formula C76H41BN4 and a molecular weight of 1021.00 g/mol. Its IUPAC name is 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene.

Molecular Properties

• Compound Name: 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene
• PubChem CID: 176875928
• Molecular Formula: C76H41BN4
• Molecular Weight: 1021.00 g/mol
• Exact Mass: 1020.34
• IUPAC Name: 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene
• SMILES: c1ccc(-c2ccccc2-c2cc3c4c(c2)c2c5c6ccccc6c6ccccc6c5ccc2n4-c2cc4nc5c6ccccc6c6ccccc6c5nc4c4c2B3c2cc3ccccc3c3c5c6ccccc6ccc5n-4c23)cc1
• InChI: InChI=1S/C76H41BN4/c1-2-18-42(19-3-1)46-22-8-9-23-47(46)45-38-59-68-63(37-35-56-52-28-11-10-26-50(52)51-27-12-15-31-55(51)66(56)68)80-65-41-62-73(79-72-58-33-17-14-30-54(58)53-29-13-16-32-57(53)71(72)78-62)76-70(65)77(60(40-45)74(59)80)61-39-44-21-5-7-25-49(44)69-67-48-24-6-4-20-43(48)34-36-64(67)81(76)75(61)69/h1-41H
• InChIKey: HXLWQLWHKWLDQY-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.00
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene?

The IUPAC name of 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene (CID 176875928) is 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene.

What is the SMILES notation for 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene?

The canonical SMILES for 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene is c1ccc(-c2ccccc2-c2cc3c4c(c2)c2c5c6ccccc6c6ccccc6c5ccc2n4-c2cc4nc5c6ccccc6c6ccccc6c5nc4c4c2B3c2cc3ccccc3c3c5c6ccccc6ccc5n-4c23)cc1.

What is the InChIKey of 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene?

The InChIKey is HXLWQLWHKWLDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H41BN4/c1-2-18-42(19-3-1)46-22-8-9-23-47(46)45-38-59-68-63(37-35-56-52-28-11-10-26-50(52)51-27-12-15-31-55(51)66(56)68)80-65-41-62-73(79-72-58-33-17-14-30-54(58)53-29-13-16-32-57(53)71(72)78-62)76-70(65)77(60(40-45)74(59)80)61-39-44-21-5-7-25-49(44)69-67-48-24-6-4-20-43(48)34-36-64(67)81(76)75(61)69/h1-41H.

What are the key properties of 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene?

64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene has a molecular weight of 1021.00 g/mol, XLogP of 17.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene is sourced from PubChem (CID 176875928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).