N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine

C79H72BN3O2S — CID 174133732

About N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine

N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine (PubChem CID 174133732) has the molecular formula C79H72BN3O2S and a molecular weight of 1138.34 g/mol. Its IUPAC name is N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine
• PubChem CID: 174133732
• Molecular Formula: C79H72BN3O2S
• Molecular Weight: 1138.34 g/mol
• Exact Mass: 1137.54
• IUPAC Name: N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5occc5cc4N(Cc4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)sc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)cc1
• InChI: InChI=1S/C79H72BN3O2S/c1-76(2,3)51-24-30-55(31-25-51)82(56-32-26-52(27-33-56)77(4,5)6)58-36-37-60-62-43-64-66(46-72(62)86-71(60)42-58)83(57-34-28-53(29-35-57)78(7,8)9)80-65-45-70-49(38-39-84-70)40-67(65)81(68-44-63-59-20-16-17-21-69(59)85-75(63)73(64)74(68)80)47-50-22-23-54(79(10,11)12)41-61(50)48-18-14-13-15-19-48/h13-46H,47H2,1-12H3
• InChIKey: PBFWQGQRWDSEBX-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 36.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.34
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine (CID 174133732) is N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine is CC(C)(C)c1ccc(N2B3c4cc5occc5cc4N(Cc4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine?

The InChIKey is PBFWQGQRWDSEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H72BN3O2S/c1-76(2,3)51-24-30-55(31-25-51)82(56-32-26-52(27-33-56)77(4,5)6)58-36-37-60-62-43-64-66(46-72(62)86-71(60)42-58)83(57-34-28-53(29-35-57)78(7,8)9)80-65-45-70-49(38-39-84-70)40-67(65)81(68-44-63-59-20-16-17-21-69(59)85-75(63)73(64)74(68)80)47-50-22-23-54(79(10,11)12)41-61(50)48-18-14-13-15-19-48/h13-46H,47H2,1-12H3.

What are the key properties of N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine?

N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine has a molecular weight of 1138.34 g/mol, XLogP of 21.60, 7 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)methyl]-5,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,8.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2,4(8),6,9,12(38),13,15,17,19,22,24(36),25,27(32),28,30,34-hexadecaen-30-amine is sourced from PubChem (CID 174133732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).