16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene

C64H63BN2O — CID 174098949

About 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene

16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene (PubChem CID 174098949) has the molecular formula C64H63BN2O and a molecular weight of 887.03 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene.

Molecular Properties

• Compound Name: 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene
• PubChem CID: 174098949
• Molecular Formula: C64H63BN2O
• Molecular Weight: 887.03 g/mol
• Exact Mass: 886.50
• IUPAC Name: 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene
• SMILES: Cc1cc2c3c(c1)N1c4cc(-c5ccccc5)cc(c4)-c4cccc(c4)C4(C)CCC(C)(C)c5cc6oc(c1c6cc54)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H63BN2O/c1-38-28-54-57-55(29-38)67-46-32-41(39-16-13-12-14-17-39)30-42(33-46)40-18-15-19-44(31-40)64(11)27-26-63(9,10)50-37-56-47(34-51(50)64)58(67)59(68-56)65(57)52-35-48-49(62(7,8)25-24-61(48,5)6)36-53(52)66(54)45-22-20-43(21-23-45)60(2,3)4/h12-23,28-37H,24-27H2,1-11H3
• InChIKey: DLELLCRBNUAMRW-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.03
LogP ≤ 5	15.50
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 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene?

The IUPAC name of 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene (CID 174098949) is 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene.

What is the SMILES notation for 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene?

The canonical SMILES for 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene is Cc1cc2c3c(c1)N1c4cc(-c5ccccc5)cc(c4)-c4cccc(c4)C4(C)CCC(C)(C)c5cc6oc(c1c6cc54)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene?

The InChIKey is DLELLCRBNUAMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63BN2O/c1-38-28-54-57-55(29-38)67-46-32-41(39-16-13-12-14-17-39)30-42(33-46)40-18-15-19-44(31-40)64(11)27-26-63(9,10)50-37-56-47(34-51(50)64)58(67)59(68-56)65(57)52-35-48-49(62(7,8)25-24-61(48,5)6)36-53(52)66(54)45-22-20-43(21-23-45)60(2,3)4/h12-23,28-37H,24-27H2,1-11H3.

What are the key properties of 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene?

16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene has a molecular weight of 887.03 g/mol, XLogP of 15.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butylphenyl)-9,9,12,12,19,33,36,36-octamethyl-25-phenyl-3-oxa-16,22-diaza-5-boraundecacyclo[20.17.1.12,37.15,17.123,27.128,32.04,40.06,15.08,13.033,38.021,44]tetratetraconta-1(39),2(41),4(40),6,8(13),14,17(44),18,20,23,25,27(43),28(42),29,31,37-hexadecaene is sourced from PubChem (CID 174098949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).