N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine

C87H80BN3O2 — CID 174131454

About N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine (PubChem CID 174131454) has the molecular formula C87H80BN3O2 and a molecular weight of 1210.43 g/mol. Its IUPAC name is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine.

Molecular Properties

• Compound Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine
• PubChem CID: 174131454
• Molecular Formula: C87H80BN3O2
• Molecular Weight: 1210.43 g/mol
• Exact Mass: 1209.63
• IUPAC Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)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/C87H80BN3O2/c1-83(2,3)56-30-37-60(38-31-56)89(61-39-32-57(33-40-61)84(4,5)6)63-43-44-71-66(49-63)67-50-69-74(52-72(67)87(71,13)14)91(62-41-34-58(35-42-62)85(7,8)9)88-79-75(51-68-64-27-21-22-28-76(64)92-81(68)78(69)79)90(73-45-36-59(86(10,11)12)48-65(73)54-25-19-16-20-26-54)80-70-47-55(53-23-17-15-18-24-53)29-46-77(70)93-82(80)88/h15-52H,1-14H3
• InChIKey: ISXOFUFBMMHYSO-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.43
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine?

The IUPAC name of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine (CID 174131454) is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine.

What is the SMILES notation for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine?

The canonical SMILES for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine is CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)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 N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine?

The InChIKey is ISXOFUFBMMHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H80BN3O2/c1-83(2,3)56-30-37-60(38-31-56)89(61-39-32-57(33-40-61)84(4,5)6)63-43-44-71-66(49-63)67-50-69-74(52-72(67)87(71,13)14)91(62-41-34-58(35-42-62)85(7,8)9)88-79-75(51-68-64-27-21-22-28-76(64)92-81(68)78(69)79)90(73-45-36-59(86(10,11)12)48-65(73)54-25-19-16-20-26-54)80-70-47-55(53-23-17-15-18-24-53)29-46-77(70)93-82(80)88/h15-52H,1-14H3.

What are the key properties of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine?

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine has a molecular weight of 1210.43 g/mol, XLogP of 23.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-7-phenyl-3,21-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-29-amine is sourced from PubChem (CID 174131454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).