N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine

C90H78BN3O2S — CID 174132058

About N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine (PubChem CID 174132058) has the molecular formula C90H78BN3O2S and a molecular weight of 1276.51 g/mol. Its IUPAC name is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine.

Molecular Properties

• Compound Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine
• PubChem CID: 174132058
• Molecular Formula: C90H78BN3O2S
• Molecular Weight: 1276.51 g/mol
• Exact Mass: 1275.59
• IUPAC Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)cc1
• InChI: InChI=1S/C90H78BN3O2S/c1-87(2,3)58-32-39-62(40-33-58)92(63-41-34-59(35-42-63)88(4,5)6)65-45-46-67-70-50-69-71-51-72-66-30-22-23-31-78(66)95-86(72)84-83(71)91(94(76(69)54-81(70)97-80(67)49-65)64-43-36-60(37-44-64)89(7,8)9)74-53-79-73(82(56-26-18-14-19-27-56)85(96-79)57-28-20-15-21-29-57)52-77(74)93(84)75-47-38-61(90(10,11)12)48-68(75)55-24-16-13-17-25-55/h13-54H,1-12H3
• InChIKey: ZXKZZYXHHMHXJX-UHFFFAOYSA-N
• XLogP: 25.07
• TPSA: 36.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1276.51
LogP ≤ 5	25.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The IUPAC name of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine (CID 174132058) is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine.

What is the SMILES notation for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The canonical SMILES for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine is CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)cc1.

What is the InChIKey of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The InChIKey is ZXKZZYXHHMHXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H78BN3O2S/c1-87(2,3)58-32-39-62(40-33-58)92(63-41-34-59(35-42-63)88(4,5)6)65-45-46-67-70-50-69-71-51-72-66-30-22-23-31-78(66)95-86(72)84-83(71)91(94(76(69)54-81(70)97-80(67)49-65)64-43-36-60(37-44-64)89(7,8)9)74-53-79-73(82(56-26-18-14-19-27-56)85(96-79)57-28-20-15-21-29-57)52-77(74)93(84)75-47-38-61(90(10,11)12)48-68(75)55-24-16-13-17-25-55/h13-54H,1-12H3.

What are the key properties of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine?

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine has a molecular weight of 1276.51 g/mol, XLogP of 25.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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)-6,7-diphenyl-5,14-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-30-amine is sourced from PubChem (CID 174132058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).