14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene

C57H67BN2S — CID 167384764

About 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene

14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene (PubChem CID 167384764) has the molecular formula C57H67BN2S and a molecular weight of 823.06 g/mol. Its IUPAC name is 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene
• PubChem CID: 167384764
• Molecular Formula: C57H67BN2S
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.51
• IUPAC Name: 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)cc4c3B(c3ccc5c(c31)C(C)(C)CCC5(C)C)c1c(sc3ccccc13)N4c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C57H67BN2S/c1-34-30-40-41(56(12,13)27-26-55(40,10)11)33-43(34)60-45-32-36(53(5,6)7)31-44-49(45)58(42-25-24-39-47(50(42)60)57(14,15)29-28-54(39,8)9)48-38-18-16-17-19-46(38)61-51(48)59(44)37-22-20-35(21-23-37)52(2,3)4/h16-25,30-33H,26-29H2,1-15H3
• InChIKey: JZQVMUGZFHJWSD-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	14.59
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 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene?

The IUPAC name of 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene (CID 167384764) is 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene.

What is the SMILES notation for 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene?

The canonical SMILES for 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)cc4c3B(c3ccc5c(c31)C(C)(C)CCC5(C)C)c1c(sc3ccccc13)N4c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene?

The InChIKey is JZQVMUGZFHJWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67BN2S/c1-34-30-40-41(56(12,13)27-26-55(40,10)11)33-43(34)60-45-32-36(53(5,6)7)31-44-49(45)58(42-25-24-39-47(50(42)60)57(14,15)29-28-54(39,8)9)48-38-18-16-17-19-46(38)61-51(48)59(44)37-22-20-35(21-23-37)52(2,3)4/h16-25,30-33H,26-29H2,1-15H3.

What are the key properties of 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene?

14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene has a molecular weight of 823.06 g/mol, XLogP of 14.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(4-tert-butylphenyl)-20,20,23,23-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3,5,7,12(28),13,15,18(27),19(24),25-decaene is sourced from PubChem (CID 167384764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).