N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine

C78H72BN3O — CID 174124260

About N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine

N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine (PubChem CID 174124260) has the molecular formula C78H72BN3O and a molecular weight of 1078.27 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine
• PubChem CID: 174124260
• Molecular Formula: C78H72BN3O
• Molecular Weight: 1078.27 g/mol
• Exact Mass: 1077.58
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine
• SMILES: Cc1cc2c(cc1N1B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc(c43)-c3c1ccc1c3oc3ccccc31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C78H72BN3O/c1-49-45-62-63(77(10,11)44-43-76(62,8)9)48-67(49)82-66-42-41-58-57-27-18-21-32-69(57)83-73(58)70(66)59-46-56(80(54-37-33-50(34-38-54)74(2,3)4)55-39-35-51(36-40-55)75(5,6)7)47-68-71(59)79(82)64-30-22-29-61-72(64)81(68)65-31-20-19-28-60(65)78(61,52-23-14-12-15-24-52)53-25-16-13-17-26-53/h12-42,45-48H,43-44H2,1-11H3
• InChIKey: WMJPLTDHYSUPGE-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.27
LogP ≤ 5	19.71
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)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine (CID 174124260) is N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine is Cc1cc2c(cc1N1B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc(c43)-c3c1ccc1c3oc3ccccc31)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine?

The InChIKey is WMJPLTDHYSUPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72BN3O/c1-49-45-62-63(77(10,11)44-43-76(62,8)9)48-67(49)82-66-42-41-58-57-27-18-21-32-69(57)83-73(58)70(66)59-46-56(80(54-37-33-50(34-38-54)74(2,3)4)55-39-35-51(36-40-55)75(5,6)7)47-68-71(59)79(82)64-30-22-29-61-72(64)81(68)65-31-20-19-28-60(65)78(61,52-23-14-12-15-24-52)53-25-16-13-17-26-53/h12-42,45-48H,43-44H2,1-11H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine?

N,N-bis(4-tert-butylphenyl)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine has a molecular weight of 1078.27 g/mol, XLogP of 19.71, 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)-33-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-7,7-diphenyl-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaen-17-amine is sourced from PubChem (CID 174124260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).