18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C73H66BN3 — CID 177058693

About 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058693) has the molecular formula C73H66BN3 and a molecular weight of 996.16 g/mol. Its IUPAC name is 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058693
• Molecular Formula: C73H66BN3
• Molecular Weight: 996.16 g/mol
• Exact Mass: 995.53
• IUPAC Name: 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CCc1cc(C(C)(C)C)cc(CC)c1N1c2cc3c(cc2B2c4ccc(-c5cccc6ccccc56)cc4N(c4cccc5c4-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc1c42)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C73H66BN3/c1-11-45-38-49(71(3,4)5)39-46(12-2)70(45)77-65-44-63-56(54-29-19-21-34-61(54)75(63)51-26-14-13-15-27-51)43-60(65)74-59-37-36-48(53-31-22-25-47-24-16-17-28-52(47)53)40-64(59)76(66-41-50(72(6,7)8)42-67(77)69(66)74)62-35-23-33-58-68(62)55-30-18-20-32-57(55)73(58,9)10/h13-44H,11-12H2,1-10H3
• InChIKey: VJQPHQCGYGRAEX-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.16
LogP ≤ 5	17.71
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 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058693) is 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is CCc1cc(C(C)(C)C)cc(CC)c1N1c2cc3c(cc2B2c4ccc(-c5cccc6ccccc56)cc4N(c4cccc5c4-c4ccccc4C5(C)C)c4cc(C(C)(C)C)cc1c42)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is VJQPHQCGYGRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H66BN3/c1-11-45-38-49(71(3,4)5)39-46(12-2)70(45)77-65-44-63-56(54-29-19-21-34-61(54)75(63)51-26-14-13-15-27-51)43-60(65)74-59-37-36-48(53-31-22-25-47-24-16-17-28-52(47)53)40-64(59)76(66-41-50(72(6,7)8)42-67(77)69(66)74)62-35-23-33-58-68(62)55-30-18-20-32-57(55)73(58,9)10/h13-44H,11-12H2,1-10H3.

What are the key properties of 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 996.16 g/mol, XLogP of 17.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-15-(4-tert-butyl-2,6-diethylphenyl)-21-(9,9-dimethylfluoren-4-yl)-24-naphthalen-1-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).