27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene

C60H59BN2OS — CID 168794441

About 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene

27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene (PubChem CID 168794441) has the molecular formula C60H59BN2OS and a molecular weight of 867.02 g/mol. Its IUPAC name is 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene
• PubChem CID: 168794441
• Molecular Formula: C60H59BN2OS
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.44
• IUPAC Name: 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc(C(C)(C)C)ccc3B3c4sc5c(ccc6oc7ccccc7c65)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C60H59BN2OS/c1-57(2,3)37-22-20-36(21-23-37)44-34-39(59(7,8)9)27-32-46(44)63-48-18-15-17-47-53(48)61(45-31-26-40(35-49(45)63)60(10,11)12)56-54(62(47)41-28-24-38(25-29-41)58(4,5)6)43-30-33-51-52(55(43)65-56)42-16-13-14-19-50(42)64-51/h13-35H,1-12H3
• InChIKey: KDTMXMRBSZKHRJ-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	15.74
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-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene?

The IUPAC name of 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene (CID 168794441) is 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene.

What is the SMILES notation for 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene?

The canonical SMILES for 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc(C(C)(C)C)ccc3B3c4sc5c(ccc6oc7ccccc7c65)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.

What is the InChIKey of 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene?

The InChIKey is KDTMXMRBSZKHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59BN2OS/c1-57(2,3)37-22-20-36(21-23-37)44-34-39(59(7,8)9)27-32-46(44)63-48-18-15-17-47-53(48)61(45-31-26-40(35-49(45)63)60(10,11)12)56-54(62(47)41-28-24-38(25-29-41)58(4,5)6)43-30-33-51-52(55(43)65-56)42-16-13-14-19-50(42)64-51/h13-35H,1-12H3.

What are the key properties of 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene?

27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene has a molecular weight of 867.02 g/mol, XLogP of 15.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-24-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-12-oxa-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.05,13.06,11.023,31.025,30]hentriaconta-2(17),4(16),5(13),6,8,10,14,19(31),20,22,25(30),26,28-tridecaene is sourced from PubChem (CID 168794441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).