25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene

C55H53BN2S — CID 164708586

About 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene

25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 164708586) has the molecular formula C55H53BN2S and a molecular weight of 784.92 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 164708586
• Molecular Formula: C55H53BN2S
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.40
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4cc5ccccc5cc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C55H53BN2S/c1-34-28-47-50-48(29-34)58(45-26-22-39(54(5,6)7)32-42(45)35-16-12-11-13-17-35)51-43-30-36-18-14-15-19-37(36)31-49(43)59-52(51)56(50)44-33-40(55(8,9)10)23-27-46(44)57(47)41-24-20-38(21-25-41)53(2,3)4/h11-33H,1-10H3
• InChIKey: VLPQTOGGTNLBGM-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	14.01
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 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene (CID 164708586) is 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4cc5ccccc5cc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is VLPQTOGGTNLBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BN2S/c1-34-28-47-50-48(29-34)58(45-26-22-39(54(5,6)7)32-42(45)35-16-12-11-13-17-35)51-43-30-36-18-14-15-19-37(36)31-49(43)59-52(51)56(50)44-33-40(55(8,9)10)23-27-46(44)57(47)41-24-20-38(21-25-41)53(2,3)4/h11-33H,1-10H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene?

25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 784.92 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 164708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).