15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene

C53H51BF2N2S — CID 163771163

About 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene

15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 163771163) has the molecular formula C53H51BF2N2S and a molecular weight of 796.88 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 163771163
• Molecular Formula: C53H51BF2N2S
• Molecular Weight: 796.88 g/mol
• Exact Mass: 796.38
• IUPAC Name: 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1ccc(N2c3cc(-c4c(F)cccc4F)ccc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)c(C)c1
• InChI: InChI=1S/C53H51BF2N2S/c1-30-14-21-42(32(3)24-30)58-43-27-33(47-40(55)12-11-13-41(47)56)15-20-39(43)54-48-44(25-31(2)26-45(48)58)57(35-18-16-34(17-19-35)51(4,5)6)49-36-28-37-38(29-46(36)59-50(49)54)53(9,10)23-22-52(37,7)8/h11-21,24-29H,22-23H2,1-10H3
• InChIKey: MGODSUJMTQQEIN-UHFFFAOYSA-N
• XLogP: 13.50
• 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	796.88
LogP ≤ 5	13.50
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 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene (CID 163771163) is 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene is Cc1ccc(N2c3cc(-c4c(F)cccc4F)ccc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)c(C)c1.

What is the InChIKey of 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is MGODSUJMTQQEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BF2N2S/c1-30-14-21-42(32(3)24-30)58-43-27-33(47-40(55)12-11-13-41(47)56)15-20-39(43)54-48-44(25-31(2)26-45(48)58)57(35-18-16-34(17-19-35)51(4,5)6)49-36-28-37-38(29-46(36)59-50(49)54)53(9,10)23-22-52(37,7)8/h11-21,24-29H,22-23H2,1-10H3.

What are the key properties of 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene?

15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 796.88 g/mol, XLogP of 13.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-24-(2,6-difluorophenyl)-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-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(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 163771163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).