37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene

C61H51BN2OS — CID 174128679

About 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene

37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene (PubChem CID 174128679) has the molecular formula C61H51BN2OS and a molecular weight of 870.97 g/mol. Its IUPAC name is 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene.

Molecular Properties

• Compound Name: 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene
• PubChem CID: 174128679
• Molecular Formula: C61H51BN2OS
• Molecular Weight: 870.97 g/mol
• Exact Mass: 870.38
• IUPAC Name: 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccccc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3c2ccc2sc4ccccc4c32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C61H51BN2OS/c1-59(2,3)37-26-29-39(30-27-37)64-47-32-33-51-52(42-22-14-17-25-50(42)66-51)53(47)54-55-44(40-20-12-15-23-45(40)61(55,7)8)35-48-56(54)62(64)58-57(41-21-13-16-24-49(41)65-58)63(48)46-31-28-38(60(4,5)6)34-43(46)36-18-10-9-11-19-36/h9-35H,1-8H3
• InChIKey: BRNRIQUDDKATOF-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.97
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene?

The IUPAC name of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene (CID 174128679) is 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene.

What is the SMILES notation for 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene?

The canonical SMILES for 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccccc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3c2ccc2sc4ccccc4c32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene?

The InChIKey is BRNRIQUDDKATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2OS/c1-59(2,3)37-26-29-39(30-27-37)64-47-32-33-51-52(42-22-14-17-25-50(42)66-51)53(47)54-55-44(40-20-12-15-23-45(40)61(55,7)8)35-48-56(54)62(64)58-57(41-21-13-16-24-49(41)65-58)63(48)46-31-28-38(60(4,5)6)34-43(46)36-18-10-9-11-19-36/h9-35H,1-8H3.

What are the key properties of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene?

37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene has a molecular weight of 870.97 g/mol, XLogP of 16.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene is sourced from PubChem (CID 174128679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).