3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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

C94H70B2N2 — CID 169288371

About 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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

3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 169288371) has the molecular formula C94H70B2N2 and a molecular weight of 1249.23 g/mol. Its IUPAC name is 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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: 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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: 169288371
• Molecular Formula: C94H70B2N2
• Molecular Weight: 1249.23 g/mol
• Exact Mass: 1248.57
• IUPAC Name: 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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(c3ccccc3-c3ccccc3)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4c5c(c(-c6ccccc6-c6ccccc6)c6ccc3c2c64)B(c2c(C)cc(C)cc2C)c2ccccc2N5c2ccccc2-c2ccccc2)c(C)c1
• InChI: InChI=1S/C94H70B2N2/c1-59-55-61(3)89(62(4)56-59)95-79-45-25-29-49-83(79)97(81-47-27-23-41-71(81)67-35-15-9-16-36-67)93-77-53-52-76-86-78(54-51-75(85(77)86)87(91(93)95)73-43-21-19-39-69(73)65-31-11-7-12-32-65)94-92(88(76)74-44-22-20-40-70(74)66-33-13-8-14-34-66)96(90-63(5)57-60(2)58-64(90)6)80-46-26-30-50-84(80)98(94)82-48-28-24-42-72(82)68-37-17-10-18-38-68/h7-58H,1-6H3
• InChIKey: KUXVJLADKHNOIA-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.23
LogP ≤ 5	21.04
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 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 169288371) is 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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(c3ccccc3-c3ccccc3)c3c2c(-c2ccccc2-c2ccccc2)c2ccc4c5c(c(-c6ccccc6-c6ccccc6)c6ccc3c2c64)B(c2c(C)cc(C)cc2C)c2ccccc2N5c2ccccc2-c2ccccc2)c(C)c1.

What is the InChIKey of 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 KUXVJLADKHNOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H70B2N2/c1-59-55-61(3)89(62(4)56-59)95-79-45-25-29-49-83(79)97(81-47-27-23-41-71(81)67-35-15-9-16-36-67)93-77-53-52-76-86-78(54-51-75(85(77)86)87(91(93)95)73-43-21-19-39-69(73)65-31-11-7-12-32-65)94-92(88(76)74-44-22-20-40-70(74)66-33-13-8-14-34-66)96(90-63(5)57-60(2)58-64(90)6)80-46-26-30-50-84(80)98(94)82-48-28-24-42-72(82)68-37-17-10-18-38-68/h7-58H,1-6H3.

What are the key properties of 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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?

3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 1249.23 g/mol, XLogP of 21.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(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 169288371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).