29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene

C53H53BN2OS — CID 168794743

About 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene

29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene (PubChem CID 168794743) has the molecular formula C53H53BN2OS and a molecular weight of 776.90 g/mol. Its IUPAC name is 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene.

Molecular Properties

• Compound Name: 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
• PubChem CID: 168794743
• Molecular Formula: C53H53BN2OS
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.40
• IUPAC Name: 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2O6)cc1
• InChI: InChI=1S/C53H53BN2OS/c1-50(2,3)32-19-24-35(25-20-32)55-41-28-23-34(52(7,8)9)29-40(41)54-47-42(55)16-14-17-43(47)56(36-26-21-33(22-27-36)51(4,5)6)48-37-30-39-45(31-46(37)58-49(48)54)57-44-18-13-12-15-38(44)53(39,10)11/h12-31H,1-11H3
• InChIKey: DTNMISMXZMIZFM-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	13.31
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)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

The IUPAC name of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene (CID 168794743) is 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene.

What is the SMILES notation for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

The canonical SMILES for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)C(C)(C)c2ccccc2O6)cc1.

What is the InChIKey of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

The InChIKey is DTNMISMXZMIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53BN2OS/c1-50(2,3)32-19-24-35(25-20-32)55-41-28-23-34(52(7,8)9)29-40(41)54-47-42(55)16-14-17-43(47)56(36-26-21-33(22-27-36)51(4,5)6)48-37-30-39-45(31-46(37)58-49(48)54)57-44-18-13-12-15-38(44)53(39,10)11/h12-31H,1-11H3.

What are the key properties of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

29-tert-butyl-19,25-bis(4-tert-butylphenyl)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene has a molecular weight of 776.90 g/mol, XLogP of 13.31, 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)-14,14-dimethyl-7-oxa-3-thia-19,25-diaza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene is sourced from PubChem (CID 168794743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).