27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene

C52H43BN2S — CID 174140070

About 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene

27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene (PubChem CID 174140070) has the molecular formula C52H43BN2S and a molecular weight of 738.81 g/mol. Its IUPAC name is 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
• PubChem CID: 174140070
• Molecular Formula: C52H43BN2S
• Molecular Weight: 738.81 g/mol
• Exact Mass: 738.32
• IUPAC Name: 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
• SMILES: CCCCc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc5c(c(c43)-c3ccc4sc6ccccc6c4c32)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C52H43BN2S/c1-6-7-15-31-24-26-32(27-25-31)55-49-35(28-29-44-45(49)34-17-9-13-23-43(34)56-44)46-47-36(33-16-8-10-18-37(33)52(47,4)5)30-42-48(46)53(55)40-21-14-20-39-50(40)54(42)41-22-12-11-19-38(41)51(39,2)3/h8-14,16-30H,6-7,15H2,1-5H3
• InChIKey: OTJZONKQEPOAHY-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.81
LogP ≤ 5	13.05
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-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The IUPAC name of 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene (CID 174140070) is 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene.

What is the SMILES notation for 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The canonical SMILES for 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene is CCCCc1ccc(N2B3c4cccc5c4N(c4ccccc4C5(C)C)c4cc5c(c(c43)-c3ccc4sc6ccccc6c4c32)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The InChIKey is OTJZONKQEPOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN2S/c1-6-7-15-31-24-26-32(27-25-31)55-49-35(28-29-44-45(49)34-17-9-13-23-43(34)56-44)46-47-36(33-16-8-10-18-37(33)52(47,4)5)30-42-48(46)53(55)40-21-14-20-39-50(40)54(42)41-22-12-11-19-38(41)51(39,2)3/h8-14,16-30H,6-7,15H2,1-5H3.

What are the key properties of 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene has a molecular weight of 738.81 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-butylphenyl)-3,3,20,20-tetramethyl-36-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).