25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene

C82H78BN3S2 — CID 176851112

About 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene

25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene (PubChem CID 176851112) has the molecular formula C82H78BN3S2 and a molecular weight of 1180.49 g/mol. Its IUPAC name is 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene
• PubChem CID: 176851112
• Molecular Formula: C82H78BN3S2
• Molecular Weight: 1180.49 g/mol
• Exact Mass: 1179.57
• IUPAC Name: 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(sc5ccccc54)c4c3B(c3cc(-n5c6ccccc6c6ccccc65)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C82H78BN3S2/c1-78(2,3)51-32-28-49(29-33-51)60-44-53(80(7,8)9)36-40-67(60)85-69-42-39-56(84-65-25-19-16-22-57(65)58-23-17-20-26-66(58)84)47-64(69)83-73-70(48-62-59-24-18-21-27-71(59)87-76(62)75(73)85)86(74-63-46-55(82(13,14)15)38-43-72(63)88-77(74)83)68-41-37-54(81(10,11)12)45-61(68)50-30-34-52(35-31-50)79(4,5)6/h16-48H,1-15H3
• InChIKey: YZSBEQXINSQWEA-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.49
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene?

The IUPAC name of 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene (CID 176851112) is 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene.

What is the SMILES notation for 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene?

The canonical SMILES for 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(sc5ccccc54)c4c3B(c3cc(-n5c6ccccc6c6ccccc65)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene?

The InChIKey is YZSBEQXINSQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78BN3S2/c1-78(2,3)51-32-28-49(29-33-51)60-44-53(80(7,8)9)36-40-67(60)85-69-42-39-56(84-65-25-19-16-22-57(65)58-23-17-20-26-66(58)84)47-64(69)83-73-70(48-62-59-24-18-21-27-71(59)87-76(62)75(73)85)86(74-63-46-55(82(13,14)15)38-43-72(63)88-77(74)83)68-41-37-54(81(10,11)12)45-61(68)50-30-34-52(35-31-50)79(4,5)6/h16-48H,1-15H3.

What are the key properties of 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene?

25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene has a molecular weight of 1180.49 g/mol, XLogP of 22.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-8,21-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4-carbazol-9-yl-11,29-dithia-8,21-diaza-1-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-2(7),3,5,9,12,14,16,18,20(31),22(30),23(28),24,26-tridecaene is sourced from PubChem (CID 176851112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).