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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene

C71H85BN2O — CID 167372413

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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene (PubChem CID 167372413) has the molecular formula C71H85BN2O and a molecular weight of 993.29 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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167372413
• Molecular Formula: C71H85BN2O
• Molecular Weight: 993.29 g/mol
• Exact Mass: 992.68
• 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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)N2Cc1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H85BN2O/c1-64(2,3)45-24-27-57-56(35-45)72-61-49-40-54-55(71(17,18)33-32-70(54,15)16)41-60(49)75-63(61)74(47-25-26-50-52(38-47)68(11,12)29-28-66(50,7)8)59-37-46(65(4,5)6)36-58(62(59)72)73(57)42-44-34-51-53(69(13,14)31-30-67(51,9)10)39-48(44)43-22-20-19-21-23-43/h19-27,34-41H,28-33,42H2,1-18H3
• InChIKey: ZKNABXVIIIQHMX-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.29
LogP ≤ 5	17.69
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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene (CID 167372413) 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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)N2Cc1cc2c(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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene?

The InChIKey is ZKNABXVIIIQHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H85BN2O/c1-64(2,3)45-24-27-57-56(35-45)72-61-49-40-54-55(71(17,18)33-32-70(54,15)16)41-60(49)75-63(61)74(47-25-26-50-52(38-47)68(11,12)29-28-66(50,7)8)59-37-46(65(4,5)6)36-58(62(59)72)73(57)42-44-34-51-53(69(13,14)31-30-67(51,9)10)39-48(44)43-22-20-19-21-23-43/h19-27,34-41H,28-33,42H2,1-18H3.

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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene has a molecular weight of 993.29 g/mol, XLogP of 17.69, 4 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)methyl]-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167372413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).