26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene

C73H67BN2O2 — CID 174140854

About 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene

26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene (PubChem CID 174140854) has the molecular formula C73H67BN2O2 and a molecular weight of 1015.16 g/mol. Its IUPAC name is 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene.

Molecular Properties

• Compound Name: 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
• PubChem CID: 174140854
• Molecular Formula: C73H67BN2O2
• Molecular Weight: 1015.16 g/mol
• Exact Mass: 1014.53
• IUPAC Name: 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
• SMILES: CCCCc1ccc(N2B3c4cc5c(cc4N(c4cc6c(cc4C)C(C)(C)CCC6(C)C)c4cc6c(c(c43)-c3cc4c(cc32)oc2ccccc24)C(C)(C)c2ccccc2-6)Oc2ccccc2C5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C73H67BN2O2/c1-11-12-22-44-31-32-58(48(36-44)45-23-14-13-15-24-45)76-60-41-65-49(47-26-17-20-29-63(47)77-65)37-51(60)67-68-50(46-25-16-18-27-52(46)73(68,9)10)38-62-69(67)74(76)57-39-56-66(78-64-30-21-19-28-53(64)72(56,7)8)42-61(57)75(62)59-40-55-54(35-43(59)2)70(3,4)33-34-71(55,5)6/h13-21,23-32,35-42H,11-12,22,33-34H2,1-10H3
• InChIKey: PAXBHYIWRYDWKN-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.16
LogP ≤ 5	18.70
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 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The IUPAC name of 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene (CID 174140854) is 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene.

What is the SMILES notation for 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The canonical SMILES for 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene is CCCCc1ccc(N2B3c4cc5c(cc4N(c4cc6c(cc4C)C(C)(C)CCC6(C)C)c4cc6c(c(c43)-c3cc4c(cc32)oc2ccccc24)C(C)(C)c2ccccc2-6)Oc2ccccc2C5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

The InChIKey is PAXBHYIWRYDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H67BN2O2/c1-11-12-22-44-31-32-58(48(36-44)45-23-14-13-15-24-45)76-60-41-65-49(47-26-17-20-29-63(47)77-65)37-51(60)67-68-50(46-25-16-18-27-52(46)73(68,9)10)38-62-69(67)74(76)57-39-56-66(78-64-30-21-19-28-53(64)72(56,7)8)42-61(57)75(62)59-40-55-54(35-43(59)2)70(3,4)33-34-71(55,5)6/h13-21,23-32,35-42H,11-12,22,33-34H2,1-10H3.

What are the key properties of 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene?

26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene has a molecular weight of 1015.16 g/mol, XLogP of 18.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene is sourced from PubChem (CID 174140854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).