26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene

C72H79BN2O — CID 168806271

About 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene

26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene (PubChem CID 168806271) has the molecular formula C72H79BN2O and a molecular weight of 999.25 g/mol. Its IUPAC name is 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene
• PubChem CID: 168806271
• Molecular Formula: C72H79BN2O
• Molecular Weight: 999.25 g/mol
• Exact Mass: 998.63
• IUPAC Name: 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3C1=C(c3cc(C(C)(C)C)ccc3C1)N2c1cc2c3c(c1)CC(C)(C)CC3CC(C)(C)C2)C(C)(C)c1ccccc1O4
• InChI: InChI=1S/C72H79BN2O/c1-42-29-60-65-61(30-42)75(58-28-27-50(69(8,9)10)34-52(58)43-21-24-48(25-22-43)67(2,3)4)59-37-63-55(72(15,16)54-19-17-18-20-62(54)76-63)36-56(59)73(65)57-33-44-23-26-49(68(5,6)7)35-53(44)66(57)74(60)51-31-45-38-70(11,12)40-47-41-71(13,14)39-46(32-51)64(45)47/h17-32,34-37,47H,33,38-41H2,1-16H3
• InChIKey: FYXDYDQLBUVREX-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.25
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene?

The IUPAC name of 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene (CID 168806271) is 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene.

What is the SMILES notation for 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene?

The canonical SMILES for 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3C1=C(c3cc(C(C)(C)C)ccc3C1)N2c1cc2c3c(c1)CC(C)(C)CC3CC(C)(C)C2)C(C)(C)c1ccccc1O4.

What is the InChIKey of 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene?

The InChIKey is FYXDYDQLBUVREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H79BN2O/c1-42-29-60-65-61(30-42)75(58-28-27-50(69(8,9)10)34-52(58)43-21-24-48(25-22-43)67(2,3)4)59-37-63-55(72(15,16)54-19-17-18-20-62(54)76-63)36-56(59)73(65)57-33-44-23-26-49(68(5,6)7)35-53(44)66(57)74(60)51-31-45-38-70(11,12)40-47-41-71(13,14)39-46(32-51)64(45)47/h17-32,34-37,47H,33,38-41H2,1-16H3.

What are the key properties of 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene?

26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene has a molecular weight of 999.25 g/mol, XLogP of 18.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-16-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,19-trimethyl-22-(5,5,8,8-tetramethyl-6,6a,7,9-tetrahydro-4H-phenalen-2-yl)-12-oxa-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.024,29]dotriaconta-2,4(13),6,8,10,14,17(32),18,20,23(31),24(29),25,27-tridecaene is sourced from PubChem (CID 168806271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).