27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene

C62H51BN2S — CID 174123625

About 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123625) has the molecular formula C62H51BN2S and a molecular weight of 866.98 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123625
• Molecular Formula: C62H51BN2S
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.39
• IUPAC Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(-c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccc5sc6ccccc6c5c43)-c3ccc(-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C62H51BN2S/c1-61(2,3)45-27-30-47(31-28-45)65-54-37-43(40-18-10-7-11-19-40)26-32-48(54)51-36-44(41-20-12-8-13-21-41)38-55-59(51)63(65)60-53(34-35-57-58(60)49-24-16-17-25-56(49)66-57)64(55)52-33-29-46(62(4,5)6)39-50(52)42-22-14-9-15-23-42/h7-39H,1-6H3
• InChIKey: NWWAPHWHAQGXKG-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	16.36
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 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene (CID 174123625) is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene is CC(C)(C)c1ccc(N2B3c4c(cc(-c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccc5sc6ccccc6c5c43)-c3ccc(-c4ccccc4)cc32)cc1.

What is the InChIKey of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is NWWAPHWHAQGXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN2S/c1-61(2,3)45-27-30-47(31-28-45)65-54-37-43(40-18-10-7-11-19-40)26-32-48(54)51-36-44(41-20-12-8-13-21-41)38-55-59(51)63(65)60-53(34-35-57-58(60)49-24-16-17-25-56(49)66-57)64(55)52-33-29-46(62(4,5)6)39-50(52)42-22-14-9-15-23-42/h7-39H,1-6H3.

What are the key properties of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene?

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 866.98 g/mol, XLogP of 16.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18,24-diphenyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).