27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine

C78H78BN3O — CID 174132183

About 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine

27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine (PubChem CID 174132183) has the molecular formula C78H78BN3O and a molecular weight of 1084.31 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
• PubChem CID: 174132183
• Molecular Formula: C78H78BN3O
• Molecular Weight: 1084.31 g/mol
• Exact Mass: 1083.62
• IUPAC Name: 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc4c(c5c2B3N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3oc6cc7c(cc6c3cc2-5)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C78H78BN3O/c1-47-24-28-50(29-25-47)80(49-20-16-15-17-21-49)52-33-35-64-66(41-52)81(51-30-26-48(27-31-51)73(2,3)4)67-44-57-54-22-18-19-23-59(54)78(13,14)71(57)70-58-42-55-56-43-62-63(77(11,12)39-38-76(62,9)10)45-68(56)83-69(55)46-65(58)82(79(64)72(67)70)53-32-34-60-61(40-53)75(7,8)37-36-74(60,5)6/h15-35,40-46H,36-39H2,1-14H3
• InChIKey: AFRLRNXGTPIGHL-UHFFFAOYSA-N
• XLogP: 20.37
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.31
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?

The IUPAC name of 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine (CID 174132183) is 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine.

What is the SMILES notation for 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?

The canonical SMILES for 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine is Cc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc4c(c5c2B3N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3oc6cc7c(cc6c3cc2-5)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?

The InChIKey is AFRLRNXGTPIGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78BN3O/c1-47-24-28-50(29-25-47)80(49-20-16-15-17-21-49)52-33-35-64-66(41-52)81(51-30-26-48(27-31-51)73(2,3)4)67-44-57-54-22-18-19-23-59(54)78(13,14)71(57)70-58-42-55-56-43-62-63(77(11,12)39-38-76(62,9)10)45-68(56)83-69(55)46-65(58)82(79(64)72(67)70)53-32-34-60-61(40-53)75(7,8)37-36-74(60,5)6/h15-35,40-46H,36-39H2,1-14H3.

What are the key properties of 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?

27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine has a molecular weight of 1084.31 g/mol, XLogP of 20.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine is sourced from PubChem (CID 174132183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).