5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile

C57H41BN2 — CID 163500341

About 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile

5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile (PubChem CID 163500341) has the molecular formula C57H41BN2 and a molecular weight of 764.78 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile.

Molecular Properties

• Compound Name: 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile
• PubChem CID: 163500341
• Molecular Formula: C57H41BN2
• Molecular Weight: 764.78 g/mol
• Exact Mass: 764.34
• IUPAC Name: 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile
• SMILES: Cc1cccc(C)c1N1c2cc3c(cc2B2c4c(cc(C#N)cc41)-c1cccc4c(-c5ccccc5)ccc2c14)C(C1C=CC=CC1)=C1C=CC=CC1C3c1ccccc1
• InChI: InChI=1S/C57H41BN2/c1-35-16-14-17-36(2)57(35)60-51-33-47-46(53(39-20-8-4-9-21-39)43-24-12-13-25-44(43)54(47)40-22-10-5-11-23-40)32-50(51)58-49-29-28-41(38-18-6-3-7-19-38)42-26-15-27-45(55(42)49)48-30-37(34-59)31-52(60)56(48)58/h3-20,22-33,39,44,54H,21H2,1-2H3
• InChIKey: CUEVMJJQHONEAT-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.78
LogP ≤ 5	12.05
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 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile?

The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile (CID 163500341) is 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile.

What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile?

The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile is Cc1cccc(C)c1N1c2cc3c(cc2B2c4c(cc(C#N)cc41)-c1cccc4c(-c5ccccc5)ccc2c14)C(C1C=CC=CC1)=C1C=CC=CC1C3c1ccccc1.

What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile?

The InChIKey is CUEVMJJQHONEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41BN2/c1-35-16-14-17-36(2)57(35)60-51-33-47-46(53(39-20-8-4-9-21-39)43-24-12-13-25-44(43)54(47)40-22-10-5-11-23-40)32-50(51)58-49-29-28-41(38-18-6-3-7-19-38)42-26-15-27-45(55(42)49)48-30-37(34-59)31-52(60)56(48)58/h3-20,22-33,39,44,54H,21H2,1-2H3.

What are the key properties of 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile?

5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile has a molecular weight of 764.78 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexa-2,4-dien-1-yl-16-(2,6-dimethylphenyl)-12,27-diphenyl-16-aza-1-boraoctacyclo[15.13.1.122,26.02,15.04,13.06,11.021,31.030,32]dotriaconta-2,4(13),5,7,9,14,17,19,21(31),22,24,26,28,30(32)-tetradecaene-19-carbonitrile is sourced from PubChem (CID 163500341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).