27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene

C50H57BN2S — CID 174027895

About 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene

27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene (PubChem CID 174027895) has the molecular formula C50H57BN2S and a molecular weight of 728.90 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene
• PubChem CID: 174027895
• Molecular Formula: C50H57BN2S
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.43
• IUPAC Name: 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene
• SMILES: Cc1cc2c3c(c1)N1c4c5cc(cc4C4(C)CCCCC14C)C(C)(C)CC1(C)CCC(C)(C)c4cc6sc(c(c6cc41)B53)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C50H57BN2S/c1-29-22-38-42-39(23-29)53-43-36(49(10)18-12-13-19-50(49,53)11)24-31-25-37(43)51(42)41-33-26-35-34(46(5,6)20-21-48(35,9)28-47(31,7)8)27-40(33)54-44(41)52(38)32-16-14-30(15-17-32)45(2,3)4/h14-17,22-27H,12-13,18-21,28H2,1-11H3
• InChIKey: LNPKKDWBGGEFPC-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene?

The IUPAC name of 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene (CID 174027895) is 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene is Cc1cc2c3c(c1)N1c4c5cc(cc4C4(C)CCCCC14C)C(C)(C)CC1(C)CCC(C)(C)c4cc6sc(c(c6cc41)B53)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene?

The InChIKey is LNPKKDWBGGEFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57BN2S/c1-29-22-38-42-39(23-29)53-43-36(49(10)18-12-13-19-50(49,53)11)24-31-25-37(43)51(42)41-33-26-35-34(46(5,6)20-21-48(35,9)28-47(31,7)8)27-40(33)54-44(41)52(38)32-16-14-30(15-17-32)45(2,3)4/h14-17,22-27H,12-13,18-21,28H2,1-11H3.

What are the key properties of 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene?

27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene has a molecular weight of 728.90 g/mol, XLogP of 11.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-5,10,14,14,16,19,19,30-octamethyl-25-thia-4,27-diaza-1-boradecacyclo[21.10.1.12,13.120,24.03,11.04,32.05,10.016,21.026,34.028,33]hexatriaconta-2(36),3(11),12,20,22,24(35),26(34),28(33),29,31-decaene is sourced from PubChem (CID 174027895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).