18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene

C72H87BN2O — CID 167385709

About 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene

18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167385709) has the molecular formula C72H87BN2O and a molecular weight of 1007.31 g/mol. Its IUPAC name is 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167385709
• Molecular Formula: C72H87BN2O
• Molecular Weight: 1007.31 g/mol
• Exact Mass: 1006.69
• IUPAC Name: 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C72H87BN2O/c1-42-35-56-60-57(36-42)75(61-43(2)37-46(66(6,7)8)39-48(61)44-21-26-50-52(38-44)69(13,14)30-29-67(50,9)10)62-49-40-53-54(71(17,18)32-31-70(53,15)16)41-58(49)76-64(62)73(60)55-28-27-51-59(72(19,20)34-33-68(51,11)12)63(55)74(56)47-24-22-45(23-25-47)65(3,4)5/h21-28,35-41H,29-34H2,1-20H3
• InChIKey: QKFCKLVFZYVHDA-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.31
LogP ≤ 5	18.44
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-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene (CID 167385709) is 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is QKFCKLVFZYVHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H87BN2O/c1-42-35-56-60-57(36-42)75(61-43(2)37-46(66(6,7)8)39-48(61)44-21-26-50-52(38-44)69(13,14)30-29-67(50,9)10)62-49-40-53-54(71(17,18)32-31-70(53,15)16)41-58(49)76-64(62)73(60)55-28-27-51-59(72(19,20)34-33-68(51,11)12)63(55)74(56)47-24-22-45(23-25-47)65(3,4)5/h21-28,35-41H,29-34H2,1-20H3.

What are the key properties of 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 1007.31 g/mol, XLogP of 18.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-tert-butyl-2-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-12-(4-tert-butylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).