17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine

C77H80BN3O — CID 174131402

About 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine

17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine (PubChem CID 174131402) has the molecular formula C77H80BN3O and a molecular weight of 1074.32 g/mol. Its IUPAC name is 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine.

Molecular Properties

• Compound Name: 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine
• PubChem CID: 174131402
• Molecular Formula: C77H80BN3O
• Molecular Weight: 1074.32 g/mol
• Exact Mass: 1073.64
• IUPAC Name: 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2-4)cc1
• InChI: InChI=1S/C77H80BN3O/c1-72(2,3)47-22-31-52(32-23-47)79(53-33-24-48(25-34-53)73(4,5)6)56-39-40-62-58(43-56)59-44-61-66(46-63(59)77(62,16)17)81(55-37-28-50(29-38-55)75(10,11)12)78-64-42-51(76(13,14)15)30-41-65(64)80(54-35-26-49(27-36-54)74(7,8)9)67-45-60-57-20-18-19-21-68(57)82-71(60)69(61)70(67)78/h18-46H,1-17H3
• InChIKey: PPGARGYFONYSGE-UHFFFAOYSA-N
• XLogP: 20.56
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.32
LogP ≤ 5	20.56
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 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine?

The IUPAC name of 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine (CID 174131402) is 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine.

What is the SMILES notation for 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine?

The canonical SMILES for 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2-4)cc1.

What is the InChIKey of 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine?

The InChIKey is PPGARGYFONYSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H80BN3O/c1-72(2,3)47-22-31-52(32-23-47)79(53-33-24-48(25-34-53)73(4,5)6)56-39-40-62-58(43-56)59-44-61-66(46-63(59)77(62,16)17)81(55-37-28-50(29-38-55)75(10,11)12)78-64-42-51(76(13,14)15)30-41-65(64)80(54-35-26-49(27-36-54)74(7,8)9)67-45-60-57-20-18-19-21-68(57)82-71(60)69(61)70(67)78/h18-46H,1-17H3.

What are the key properties of 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine?

17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine has a molecular weight of 1074.32 g/mol, XLogP of 20.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-N,N,13,21-tetrakis(4-tert-butylphenyl)-25,25-dimethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,26(31),27,29,32-pentadecaen-29-amine is sourced from PubChem (CID 174131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).