27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene

C62H59BN2S2 — CID 164708474

About 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene

27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene (PubChem CID 164708474) has the molecular formula C62H59BN2S2 and a molecular weight of 907.11 g/mol. Its IUPAC name is 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene.

Molecular Properties

• Compound Name: 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene
• PubChem CID: 164708474
• Molecular Formula: C62H59BN2S2
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.42
• IUPAC Name: 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3c4cc(C(C)(C)C)cc5c4B(c4c3sc3ccc(C(C)(C)C)cc43)c3cccc4c6sc7ccccc7c6n-5c34)c2)cc1
• InChI: InChI=1S/C62H59BN2S2/c1-59(2,3)40-24-20-36(21-25-40)38-30-39(37-22-26-41(27-23-37)60(4,5)6)32-44(31-38)64-49-34-43(62(10,11)12)35-50-54(49)63(53-47-33-42(61(7,8)9)28-29-52(47)67-58(53)64)48-18-15-17-46-55(48)65(50)56-45-16-13-14-19-51(45)66-57(46)56/h13-35H,1-12H3
• InChIKey: DXCLYZPSBMIHOX-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	16.35
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 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene?

The IUPAC name of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene (CID 164708474) is 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene.

What is the SMILES notation for 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene?

The canonical SMILES for 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N3c4cc(C(C)(C)C)cc5c4B(c4c3sc3ccc(C(C)(C)C)cc43)c3cccc4c6sc7ccccc7c6n-5c34)c2)cc1.

What is the InChIKey of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene?

The InChIKey is DXCLYZPSBMIHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59BN2S2/c1-59(2,3)40-24-20-36(21-25-40)38-30-39(37-22-26-41(27-23-37)60(4,5)6)32-44(31-38)64-49-34-43(62(10,11)12)35-50-54(49)63(53-47-33-42(61(7,8)9)28-29-52(47)67-58(53)64)48-18-15-17-46-55(48)65(50)56-45-16-13-14-19-51(45)66-57(46)56/h13-35H,1-12H3.

What are the key properties of 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene?

27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene has a molecular weight of 907.11 g/mol, XLogP of 16.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[3,5-bis(4-tert-butylphenyl)phenyl]-21,30-ditert-butyl-10,25-dithia-2,27-diaza-17-boranonacyclo[15.14.1.12,12.03,11.04,9.018,26.019,24.028,32.016,33]tritriaconta-1(32),3(11),4,6,8,12,14,16(33),18(26),19(24),20,22,28,30-tetradecaene is sourced from PubChem (CID 164708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).