N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-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

C82H78BN3OS — CID 174133745

About N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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 174133745) has the molecular formula C82H78BN3OS and a molecular weight of 1164.42 g/mol. Its IUPAC name is N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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: 174133745
• Molecular Formula: C82H78BN3OS
• Molecular Weight: 1164.42 g/mol
• Exact Mass: 1163.60
• IUPAC Name: N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-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(Cc4ccc(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/C82H78BN3OS/c1-78(2,3)53-26-32-57(33-27-53)85(58-34-28-54(29-35-58)79(4,5)6)60-38-39-73-63(44-60)64-45-66-69(48-74(64)88-73)86(59-36-30-55(31-37-59)80(7,8)9)83-68-47-72-51(40-41-87-72)42-70(68)84(49-52-24-25-56(81(10,11)12)43-62(52)50-20-16-15-17-21-50)71-46-65-61-22-18-19-23-67(61)82(13,14)76(65)75(66)77(71)83/h15-48H,49H2,1-14H3
• InChIKey: UJSSRNRZIAWLDX-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.42
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-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)methyl]-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 174133745) is N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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)methyl]-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(Cc4ccc(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)methyl]-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 UJSSRNRZIAWLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78BN3OS/c1-78(2,3)53-26-32-57(33-27-53)85(58-34-28-54(29-35-58)79(4,5)6)60-38-39-73-63(44-60)64-45-66-69(48-74(64)88-73)86(59-36-30-55(31-37-59)80(7,8)9)83-68-47-72-51(40-41-87-72)42-70(68)84(49-52-24-25-56(81(10,11)12)43-62(52)50-20-16-15-17-21-50)71-46-65-61-22-18-19-23-67(61)82(13,14)76(65)75(66)77(71)83/h15-48H,49H2,1-14H3.

What are the key properties of N,N,37-tris(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-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)methyl]-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 1164.42 g/mol, XLogP of 22.01, 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)methyl]-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 174133745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).