12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene

C88H74B2N2 — CID 169288481

About 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene

12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene (PubChem CID 169288481) has the molecular formula C88H74B2N2 and a molecular weight of 1181.20 g/mol. Its IUPAC name is 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene.

Molecular Properties

• Compound Name: 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
• PubChem CID: 169288481
• Molecular Formula: C88H74B2N2
• Molecular Weight: 1181.20 g/mol
• Exact Mass: 1180.60
• IUPAC Name: 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
• SMILES: Cc1cc(C)c(B2c3ccccc3N(c3c(C)cc(C)cc3C)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4c5c(c(-c6ccccc6-c6ccccc6)c6ccc3c2c64)B(c2c(C)cc(C)cc2C)c2ccccc2N5c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C88H74B2N2/c1-51-43-55(5)81(56(6)44-51)89-73-35-23-25-37-75(73)91(85-59(9)47-53(3)48-60(85)10)87-71-41-40-70-78-72(42-39-69(77(71)78)79(83(87)89)67-33-21-19-31-65(67)63-27-15-13-16-28-63)88-84(80(70)68-34-22-20-32-66(68)64-29-17-14-18-30-64)90(82-57(7)45-52(2)46-58(82)8)74-36-24-26-38-76(74)92(88)86-61(11)49-54(4)50-62(86)12/h13-50H,1-12H3
• InChIKey: MUDRPTJOBVFJJI-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.20
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?

The IUPAC name of 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene (CID 169288481) is 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene.

What is the SMILES notation for 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?

The canonical SMILES for 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene is Cc1cc(C)c(B2c3ccccc3N(c3c(C)cc(C)cc3C)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4c5c(c(-c6ccccc6-c6ccccc6)c6ccc3c2c64)B(c2c(C)cc(C)cc2C)c2ccccc2N5c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?

The InChIKey is MUDRPTJOBVFJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H74B2N2/c1-51-43-55(5)81(56(6)44-51)89-73-35-23-25-37-75(73)91(85-59(9)47-53(3)48-60(85)10)87-71-41-40-70-78-72(42-39-69(77(71)78)79(83(87)89)67-33-21-19-31-65(67)63-27-15-13-16-28-63)88-84(80(70)68-34-22-20-32-66(68)64-29-17-14-18-30-64)90(82-57(7)45-52(2)46-58(82)8)74-36-24-26-38-76(74)92(88)86-61(11)49-54(4)50-62(86)12/h13-50H,1-12H3.

What are the key properties of 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene?

12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene has a molecular weight of 1181.20 g/mol, XLogP of 19.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene is sourced from PubChem (CID 169288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).