7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene

C71H70BN3 — CID 177058749

About 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene

7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058749) has the molecular formula C71H70BN3 and a molecular weight of 976.17 g/mol. Its IUPAC name is 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058749
• Molecular Formula: C71H70BN3
• Molecular Weight: 976.17 g/mol
• Exact Mass: 975.57
• IUPAC Name: 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc(C2=CCCC=C2)cc(C)c1N1c2cc3c(cc2B2c4ccc(C(C)(C)C)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc1c42)c1cc(C(C)(C)C)ccc1n3-c1ccccc1
• InChI: InChI=1S/C71H70BN3/c1-43-34-46(45-22-16-14-17-23-45)35-44(2)67(43)75-63-42-61-55(54-36-47(68(3,4)5)29-33-60(54)73(61)50-24-18-15-19-25-50)41-59(63)72-58-32-28-48(69(6,7)8)37-62(58)74(64-38-49(70(9,10)11)39-65(75)66(64)72)51-30-31-53-52-26-20-21-27-56(52)71(12,13)57(53)40-51/h15-16,18-42H,14,17H2,1-13H3
• InChIKey: GRJDZRWQHPCXDB-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.17
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058749) is 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cc(C2=CCCC=C2)cc(C)c1N1c2cc3c(cc2B2c4ccc(C(C)(C)C)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc1c42)c1cc(C(C)(C)C)ccc1n3-c1ccccc1.

What is the InChIKey of 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is GRJDZRWQHPCXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H70BN3/c1-43-34-46(45-22-16-14-17-23-45)35-44(2)67(43)75-63-42-61-55(54-36-47(68(3,4)5)29-33-60(54)73(61)50-24-18-15-19-25-50)41-59(63)72-58-32-28-48(69(6,7)8)37-62(58)74(64-38-49(70(9,10)11)39-65(75)66(64)72)51-30-31-53-52-26-20-21-27-56(52)71(12,13)57(53)40-51/h15-16,18-42H,14,17H2,1-13H3.

What are the key properties of 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 976.17 g/mol, XLogP of 17.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,24-tritert-butyl-15-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).