18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

C70H83BN2S — CID 167372025

About 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (PubChem CID 167372025) has the molecular formula C70H83BN2S and a molecular weight of 995.33 g/mol. Its IUPAC name is 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167372025
• Molecular Formula: C70H83BN2S
• Molecular Weight: 995.33 g/mol
• Exact Mass: 994.64
• IUPAC Name: 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3sc4cc5c(cc4c31)C(C)(C)CCC5(C)C)N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C70H83BN2S/c1-63(2,3)43-24-27-55-54(34-43)71-60-47-39-51-53(70(17,18)33-31-68(51,13)14)41-59(47)74-62(60)72(45-25-26-48-49(37-45)66(9,10)29-28-65(48,7)8)57-35-44(64(4,5)6)36-58(61(57)71)73(55)56-40-52-50(67(11,12)30-32-69(52,15)16)38-46(56)42-22-20-19-21-23-42/h19-27,34-41H,28-33H2,1-18H3
• InChIKey: GBUASBJUBXPJNS-UHFFFAOYSA-N
• XLogP: 18.29
• 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	995.33
LogP ≤ 5	18.29
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 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (CID 167372025) is 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3sc4cc5c(cc4c31)C(C)(C)CCC5(C)C)N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The InChIKey is GBUASBJUBXPJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H83BN2S/c1-63(2,3)43-24-27-55-54(34-43)71-60-47-39-51-53(70(17,18)33-31-68(51,13)14)41-59(47)74-62(60)72(45-25-26-48-49(37-45)66(9,10)29-28-65(48,7)8)57-35-44(64(4,5)6)36-58(61(57)71)73(55)56-40-52-50(67(11,12)30-32-69(52,15)16)38-46(56)42-22-20-19-21-23-42/h19-27,34-41H,28-33H2,1-18H3.

What are the key properties of 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene has a molecular weight of 995.33 g/mol, XLogP of 18.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167372025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).