23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene

C60H55BN2S — CID 174123626

About 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene

23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123626) has the molecular formula C60H55BN2S and a molecular weight of 846.99 g/mol. Its IUPAC name is 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123626
• Molecular Formula: C60H55BN2S
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.42
• IUPAC Name: 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3cc(C(C)(C)C)ccc32)sc2ccccc25)cc1
• InChI: InChI=1S/C60H55BN2S/c1-58(2,3)41-24-28-44(29-25-41)63-52-31-27-43(60(7,8)9)35-47(52)49-32-40(38-18-12-10-13-19-38)33-54-57(49)61(63)50-36-48-45-22-16-17-23-55(45)64-56(48)37-53(50)62(54)51-30-26-42(59(4,5)6)34-46(51)39-20-14-11-15-21-39/h10-37H,1-9H3
• InChIKey: OZQGHKPJOBRDQO-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	15.99
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 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene (CID 174123626) is 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3cc(C(C)(C)C)ccc32)sc2ccccc25)cc1.

What is the InChIKey of 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is OZQGHKPJOBRDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2S/c1-58(2,3)41-24-28-44(29-25-41)63-52-31-27-43(60(7,8)9)35-47(52)49-32-40(38-18-12-10-13-19-38)33-54-57(49)61(63)50-36-48-45-22-16-17-23-55(45)64-56(48)37-53(50)62(54)51-30-26-42(59(4,5)6)34-46(51)39-20-14-11-15-21-39/h10-37H,1-9H3.

What are the key properties of 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene?

23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 846.99 g/mol, XLogP of 15.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).