N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine

C79H80BN3O — CID 174133208

About N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine (PubChem CID 174133208) has the molecular formula C79H80BN3O and a molecular weight of 1098.34 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine
• PubChem CID: 174133208
• Molecular Formula: C79H80BN3O
• Molecular Weight: 1098.34 g/mol
• Exact Mass: 1097.64
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5c2C(C)(C)c2ccccc2-5)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(oc5ccccc25)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C79H80BN3O/c1-74(2,3)50-29-34-53(35-30-50)81(54-36-31-51(32-37-54)75(4,5)6)55-39-42-66-61(46-55)69-70-60(57-25-19-21-27-62(57)79(70,14)15)48-67-71(69)80(83(66)56-38-40-63-64(47-56)78(12,13)44-43-77(63,10)11)73-72(58-26-20-22-28-68(58)84-73)82(67)65-41-33-52(76(7,8)9)45-59(65)49-23-17-16-18-24-49/h16-42,45-48H,43-44H2,1-15H3
• InChIKey: PUSZKBYDKIHMLD-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.34
LogP ≤ 5	20.83
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 N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine (CID 174133208) is N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)-c2c4c(cc5c2C(C)(C)c2ccccc2-5)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(oc5ccccc25)B4N3c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine?

The InChIKey is PUSZKBYDKIHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80BN3O/c1-74(2,3)50-29-34-53(35-30-50)81(54-36-31-51(32-37-54)75(4,5)6)55-39-42-66-61(46-55)69-70-60(57-25-19-21-27-62(57)79(70,14)15)48-67-71(69)80(83(66)56-38-40-63-64(47-56)78(12,13)44-43-77(63,10)11)73-72(58-26-20-22-28-68(58)84-73)82(67)65-41-33-52(76(7,8)9)45-59(65)49-23-17-16-18-24-49/h16-42,45-48H,43-44H2,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine?

N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine has a molecular weight of 1098.34 g/mol, XLogP of 20.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine is sourced from PubChem (CID 174133208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).