N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine

C81H76BN3OS — CID 174131831

About N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine (PubChem CID 174131831) has the molecular formula C81H76BN3OS and a molecular weight of 1150.40 g/mol. Its IUPAC name is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine.

Molecular Properties

• Compound Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine
• PubChem CID: 174131831
• Molecular Formula: C81H76BN3OS
• Molecular Weight: 1150.40 g/mol
• Exact Mass: 1149.58
• IUPAC Name: N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5occc5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3cc4c(cc32)sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C81H76BN3OS/c1-77(2,3)51-24-31-55(32-25-51)83(56-33-26-52(27-34-56)78(4,5)6)58-37-39-72-61(44-58)62-45-64-68(48-73(62)87-72)85(57-35-28-53(29-36-57)79(7,8)9)82-66-47-71-50(40-41-86-71)42-69(66)84(67-38-30-54(80(10,11)12)43-60(67)49-20-16-15-17-21-49)70-46-63-59-22-18-19-23-65(59)81(13,14)75(63)74(64)76(70)82/h15-48H,1-14H3
• InChIKey: PYZDRMOLFZUZGF-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.40
LogP ≤ 5	22.14
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)-21,21-dimethyl-5-oxa-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-29-amine?

The IUPAC name of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine (CID 174131831) is N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine.

What is the SMILES notation for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine?

The canonical SMILES for N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine is CC(C)(C)c1ccc(N2B3c4cc5occc5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3cc4c(cc32)sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine?

The InChIKey is PYZDRMOLFZUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H76BN3OS/c1-77(2,3)51-24-31-55(32-25-51)83(56-33-26-52(27-34-56)78(4,5)6)58-37-39-72-61(44-58)62-45-64-68(48-73(62)87-72)85(57-35-28-53(29-36-57)79(7,8)9)82-66-47-71-50(40-41-86-71)42-69(66)84(67-38-30-54(80(10,11)12)43-60(67)49-20-16-15-17-21-49)70-46-63-59-22-18-19-23-65(59)81(13,14)75(63)74(64)76(70)82/h15-48H,1-14H3.

What are the key properties of N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine?

N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-5-oxa-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-29-amine has a molecular weight of 1150.40 g/mol, XLogP of 22.14, 6 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)-21,21-dimethyl-5-oxa-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-29-amine is sourced from PubChem (CID 174131831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).