15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene

C57H65BN2OS — CID 164708608

About 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene

15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene (PubChem CID 164708608) has the molecular formula C57H65BN2OS and a molecular weight of 837.04 g/mol. Its IUPAC name is 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene.

Molecular Properties

• Compound Name: 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene
• PubChem CID: 164708608
• Molecular Formula: C57H65BN2OS
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.49
• IUPAC Name: 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1c(ccc3c1OC1(C)CCCCC31C)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C57H65BN2OS/c1-34-30-44-47-45(31-34)60(38-22-18-36(19-23-38)53(5,6)7)49-39-32-41-42(55(10,11)29-28-54(41,8)9)33-46(39)62-51(49)58(47)48-43(59(44)37-20-16-35(17-21-37)52(2,3)4)25-24-40-50(48)61-57(13)27-15-14-26-56(40,57)12/h16-25,30-33H,14-15,26-29H2,1-13H3
• InChIKey: AFACHMXSLBCYDL-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	14.22
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 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene?

The IUPAC name of 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene (CID 164708608) is 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene.

What is the SMILES notation for 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene?

The canonical SMILES for 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1c(ccc3c1OC1(C)CCCCC31C)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene?

The InChIKey is AFACHMXSLBCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65BN2OS/c1-34-30-44-47-45(31-34)60(38-22-18-36(19-23-38)53(5,6)7)49-39-32-41-42(55(10,11)29-28-54(41,8)9)33-46(39)62-51(49)58(47)48-43(59(44)37-20-16-35(17-21-37)52(2,3)4)25-24-40-50(48)61-57(13)27-15-14-26-56(40,57)12/h16-25,30-33H,14-15,26-29H2,1-13H3.

What are the key properties of 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene?

15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene has a molecular weight of 837.04 g/mol, XLogP of 14.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(4-tert-butylphenyl)-5,10,18,26,26,29,29-heptamethyl-4-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2(14),3(11),12,16(35),17,19,22(34),23,25(30),31-decaene is sourced from PubChem (CID 164708608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).