20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene

C54H39BN2OS — CID 174016740

About 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene

20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene (PubChem CID 174016740) has the molecular formula C54H39BN2OS and a molecular weight of 774.80 g/mol. Its IUPAC name is 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene.

Molecular Properties

• Compound Name: 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene
• PubChem CID: 174016740
• Molecular Formula: C54H39BN2OS
• Molecular Weight: 774.80 g/mol
• Exact Mass: 774.29
• IUPAC Name: 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene
• SMILES: CC1(C)c2ccccc2Oc2cc3c(cc21)-c1c2c(cc4sc5ccccc5c14)N1c4ccccc4C(C)(C)c4cccc(c41)B2N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C54H39BN2OS/c1-53(2)37-18-9-11-22-42(37)56-44-31-48-49(35-17-8-13-24-47(35)59-48)50-36-29-40-46(58-45-23-12-10-19-38(45)54(40,3)4)30-43(36)57(55(51(44)50)41-21-14-20-39(53)52(41)56)34-27-25-33(26-28-34)32-15-6-5-7-16-32/h5-31H,1-4H3
• InChIKey: ZAHQJWHZBZQMLV-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.80
LogP ≤ 5	13.50
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 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene?

The IUPAC name of 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene (CID 174016740) is 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene.

What is the SMILES notation for 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene?

The canonical SMILES for 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene is CC1(C)c2ccccc2Oc2cc3c(cc21)-c1c2c(cc4sc5ccccc5c14)N1c4ccccc4C(C)(C)c4cccc(c41)B2N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene?

The InChIKey is ZAHQJWHZBZQMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39BN2OS/c1-53(2)37-18-9-11-22-42(37)56-44-31-48-49(35-17-8-13-24-47(35)59-48)50-36-29-40-46(58-45-23-12-10-19-38(45)54(40,3)4)30-43(36)57(55(51(44)50)41-21-14-20-39(53)52(41)56)34-27-25-33(26-28-34)32-15-6-5-7-16-32/h5-31H,1-4H3.

What are the key properties of 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene?

20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene has a molecular weight of 774.80 g/mol, XLogP of 13.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20,38,38-tetramethyl-27-(4-phenylphenyl)-31-oxa-9-thia-13,27-diaza-26-boraundecacyclo[24.15.1.113,21.02,10.03,8.012,42.014,19.028,41.030,39.032,37.025,43]tritetraconta-1(42),2(10),3,5,7,11,14,16,18,21,23,25(43),28,30(39),32,34,36,40-octadecaene is sourced from PubChem (CID 174016740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).