7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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

C82H78BN3OS2 — CID 174131781

About 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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

7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 174131781) has the molecular formula C82H78BN3OS2 and a molecular weight of 1196.49 g/mol. Its IUPAC name is 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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: 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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: 174131781
• Molecular Formula: C82H78BN3OS2
• Molecular Weight: 1196.49 g/mol
• Exact Mass: 1195.57
• IUPAC Name: 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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(N2B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1
• InChI: InChI=1S/C82H78BN3OS2/c1-78(2,3)50-25-33-55(34-26-50)84(56-35-27-51(28-36-56)79(4,5)6)58-39-42-70-61(45-58)62-46-64-67(48-72(62)88-70)86(57-37-29-52(30-38-57)80(7,8)9)83-74-68(47-63-59-23-19-20-24-69(59)87-76(63)73(64)74)85(75-65-44-54(82(13,14)15)32-41-71(65)89-77(75)83)66-40-31-53(81(10,11)12)43-60(66)49-21-17-16-18-22-49/h16-48H,1-15H3
• InChIKey: NGCQOVPPHYMGAD-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 22.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.49
LogP ≤ 5	23.50
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 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 174131781) is 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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(N2B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1.

What is the InChIKey of 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 NGCQOVPPHYMGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78BN3OS2/c1-78(2,3)50-25-33-55(34-26-50)84(56-35-27-51(28-36-56)79(4,5)6)58-39-42-70-61(45-58)62-46-64-67(48-72(62)88-70)86(57-37-29-52(30-38-57)80(7,8)9)83-74-68(47-63-59-23-19-20-24-69(59)87-76(63)73(64)74)85(75-65-44-54(82(13,14)15)32-41-71(65)89-77(75)83)66-40-31-53(81(10,11)12)43-60(66)49-21-17-16-18-22-49/h16-48H,1-15H3.

What are the key properties of 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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?

7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 1196.49 g/mol, XLogP of 23.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-N,N,37-tris(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21-oxa-3,33-dithia-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 174131781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).