17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene

C84H76B2N2O2 — CID 176854377

About 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene

17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene (PubChem CID 176854377) has the molecular formula C84H76B2N2O2 and a molecular weight of 1167.17 g/mol. Its IUPAC name is 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene.

Molecular Properties

• Compound Name: 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene
• PubChem CID: 176854377
• Molecular Formula: C84H76B2N2O2
• Molecular Weight: 1167.17 g/mol
• Exact Mass: 1166.61
• IUPAC Name: 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene
• SMILES: CC(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)C)cc5)cc4B4c5cc(C(C)C)ccc5Oc5c4c3c3c4c5-n5c6ccc(-c7ccc(C(C)C)cc7)cc6c6cc(-c7ccc(C(C)C)cc7)cc(c65)B4c4cc(C(C)C)ccc4O3)cc2)cc1
• InChI: InChI=1S/C84H76B2N2O2/c1-47(2)53-13-21-57(22-14-53)58-29-35-67(36-30-58)87-75-38-32-65(60-25-17-55(18-26-60)49(5)6)45-70(75)85-71-43-62(51(9)10)33-39-76(71)90-84-78(85)81(87)83-79-82(84)88-74-37-31-64(59-23-15-54(16-24-59)48(3)4)41-68(74)69-42-66(61-27-19-56(20-28-61)50(7)8)46-73(80(69)88)86(79)72-44-63(52(11)12)34-40-77(72)89-83/h13-52H,1-12H3
• InChIKey: JINWBVUYXZGVLC-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.17
LogP ≤ 5	19.53
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 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene?

The IUPAC name of 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene (CID 176854377) is 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene.

What is the SMILES notation for 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene?

The canonical SMILES for 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene is CC(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)C)cc5)cc4B4c5cc(C(C)C)ccc5Oc5c4c3c3c4c5-n5c6ccc(-c7ccc(C(C)C)cc7)cc6c6cc(-c7ccc(C(C)C)cc7)cc(c65)B4c4cc(C(C)C)ccc4O3)cc2)cc1.

What is the InChIKey of 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene?

The InChIKey is JINWBVUYXZGVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H76B2N2O2/c1-47(2)53-13-21-57(22-14-53)58-29-35-67(36-30-58)87-75-38-32-65(60-25-17-55(18-26-60)49(5)6)45-70(75)85-71-43-62(51(9)10)33-39-76(71)90-84-78(85)81(87)83-79-82(84)88-74-37-31-64(59-23-15-54(16-24-59)48(3)4)41-68(74)69-42-66(61-27-19-56(20-28-61)50(7)8)46-73(80(69)88)86(79)72-44-63(52(11)12)34-40-77(72)89-83/h13-52H,1-12H3.

What are the key properties of 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene?

17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene has a molecular weight of 1167.17 g/mol, XLogP of 19.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,34-di(propan-2-yl)-6,11,28-tris(4-propan-2-ylphenyl)-24-[4-(4-propan-2-ylphenyl)phenyl]-21,38-dioxa-2,24-diaza-14,31-diboraundecacyclo[20.17.1.12,9.123,31.03,8.014,40.015,20.025,30.032,37.013,42.039,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25(30),26,28,32(37),33,35,39(41)-octadecaene is sourced from PubChem (CID 176854377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).