7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene

C68H63BN2S2 — CID 171740600

About 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene

7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene (PubChem CID 171740600) has the molecular formula C68H63BN2S2 and a molecular weight of 983.21 g/mol. Its IUPAC name is 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
• PubChem CID: 171740600
• Molecular Formula: C68H63BN2S2
• Molecular Weight: 983.21 g/mol
• Exact Mass: 982.45
• IUPAC Name: 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2-c2cccc3c4ccccc4c4ccccc4c23)cc1
• InChI: InChI=1S/C68H63BN2S2/c1-65(2,3)40-27-32-44(33-28-40)70-55-25-18-26-56-60(55)69(63-61(70)52-38-42(67(7,8)9)30-35-57(52)72-63)64-62(53-39-43(68(10,11)12)31-36-58(53)73-64)71(56)54-34-29-41(66(4,5)6)37-51(54)50-24-17-23-49-47-20-14-13-19-45(47)46-21-15-16-22-48(46)59(49)50/h13-39H,1-12H3
• InChIKey: QSQXYSILHZFVAE-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.21
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The IUPAC name of 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene (CID 171740600) is 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene.

What is the SMILES notation for 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The canonical SMILES for 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5ccc(C(C)(C)C)cc5c32)c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2-c2cccc3c4ccccc4c4ccccc4c23)cc1.

What is the InChIKey of 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The InChIKey is QSQXYSILHZFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H63BN2S2/c1-65(2,3)40-27-32-44(33-28-40)70-55-25-18-26-56-60(55)69(63-61(70)52-38-42(67(7,8)9)30-35-57(52)72-63)64-62(53-39-43(68(10,11)12)31-36-58(53)73-64)71(56)54-34-29-41(66(4,5)6)37-51(54)50-24-17-23-49-47-20-14-13-19-45(47)46-21-15-16-22-48(46)59(49)50/h13-39H,1-12H3.

What are the key properties of 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene has a molecular weight of 983.21 g/mol, XLogP of 18.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).