29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene

C53H53BN2S2 — CID 168794394

About 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene

29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene (PubChem CID 168794394) has the molecular formula C53H53BN2S2 and a molecular weight of 792.97 g/mol. Its IUPAC name is 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene.

Molecular Properties

• Compound Name: 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene
• PubChem CID: 168794394
• Molecular Formula: C53H53BN2S2
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.37
• IUPAC Name: 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc6c(c5c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2S6)cc1
• InChI: InChI=1S/C53H53BN2S2/c1-50(2,3)32-19-24-35(25-20-32)55-39-28-23-34(52(7,8)9)31-38(39)54-47-40(55)16-14-17-41(47)56(36-26-21-33(22-27-36)51(4,5)6)48-45-43(58-49(48)54)29-30-44-46(45)53(10,11)37-15-12-13-18-42(37)57-44/h12-31H,1-11H3
• InChIKey: UWXVFIOJQJRJJH-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	13.67
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 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene?

The IUPAC name of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene (CID 168794394) is 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene.

What is the SMILES notation for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene?

The canonical SMILES for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc6c(c5c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2S6)cc1.

What is the InChIKey of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene?

The InChIKey is UWXVFIOJQJRJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53BN2S2/c1-50(2,3)32-19-24-35(25-20-32)55-39-28-23-34(52(7,8)9)31-38(39)54-47-40(55)16-14-17-41(47)56(36-26-21-33(22-27-36)51(4,5)6)48-45-43(58-49(48)54)29-30-44-46(45)53(10,11)37-15-12-13-18-42(37)57-44/h12-31H,1-11H3.

What are the key properties of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene?

29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene has a molecular weight of 792.97 g/mol, XLogP of 13.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-15,15-dimethyl-3,8-dithia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.07,16.09,14.024,32.026,31]dotriaconta-2(18),4(17),5,7(16),9,11,13,20,22,24(32),26(31),27,29-tridecaene is sourced from PubChem (CID 168794394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).