25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C70H81BN2S — CID 167374032

About 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167374032) has the molecular formula C70H81BN2S and a molecular weight of 993.31 g/mol. Its IUPAC name is 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167374032
• Molecular Formula: C70H81BN2S
• Molecular Weight: 993.31 g/mol
• Exact Mass: 992.62
• IUPAC Name: 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(C)C1)B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1-c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C70H81BN2S/c1-41-34-55-60-56(35-41)73(54-27-25-48-59(68(14,15)31-30-66(48,10)11)58(54)42-18-20-43(21-19-42)63(2,3)4)53-26-22-44(64(5,6)7)36-52(53)71(60)62-61(46-38-50-51(39-57(46)74-62)70(17)33-32-69(50,16)40-70)72(55)45-23-24-47-49(37-45)67(12,13)29-28-65(47,8)9/h18-27,34-39H,28-33,40H2,1-17H3
• InChIKey: NLSJRQCAXIRXLU-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.31
LogP ≤ 5	17.97
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-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167374032) is 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(C)C1)B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1-c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is NLSJRQCAXIRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81BN2S/c1-41-34-55-60-56(35-41)73(54-27-25-48-59(68(14,15)31-30-66(48,10)11)58(54)42-18-20-43(21-19-42)63(2,3)4)53-26-22-44(64(5,6)7)36-52(53)71(60)62-61(46-38-50-51(39-57(46)74-62)70(17)33-32-69(50,16)40-70)72(55)45-23-24-47-49(37-45)67(12,13)29-28-65(47,8)9/h18-27,34-39H,28-33,40H2,1-17H3.

What are the key properties of 25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

25-tert-butyl-21-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 993.31 g/mol, XLogP of 17.97, 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-[1-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167374032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).