29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene

C63H57BN2O — CID 174127225

About 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene

29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene (PubChem CID 174127225) has the molecular formula C63H57BN2O and a molecular weight of 868.97 g/mol. Its IUPAC name is 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene.

Molecular Properties

• Compound Name: 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene
• PubChem CID: 174127225
• Molecular Formula: C63H57BN2O
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.46
• IUPAC Name: 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene
• SMILES: Cc1cc2c(cc1N1B3c4c(cc(-c5ccccc5)cc4-n4c5cc6ccccc6cc5c5cccc3c54)-c3c1ccc1c3oc3cc4c(cc31)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H57BN2O/c1-36-28-46-48(62(6,7)26-24-60(46,2)3)34-52(36)66-51-23-22-42-44-33-47-49(63(8,9)27-25-61(47,4)5)35-55(44)67-59(42)56(51)45-30-40(37-16-11-10-12-17-37)32-54-57(45)64(66)50-21-15-20-41-43-29-38-18-13-14-19-39(38)31-53(43)65(54)58(41)50/h10-23,28-35H,24-27H2,1-9H3
• InChIKey: AYHVONAZCCEDJC-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.97
LogP ≤ 5	15.75
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 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene?

The IUPAC name of 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene (CID 174127225) is 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene.

What is the SMILES notation for 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene?

The canonical SMILES for 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene is Cc1cc2c(cc1N1B3c4c(cc(-c5ccccc5)cc4-n4c5cc6ccccc6cc5c5cccc3c54)-c3c1ccc1c3oc3cc4c(cc31)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene?

The InChIKey is AYHVONAZCCEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57BN2O/c1-36-28-46-48(62(6,7)26-24-60(46,2)3)34-52(36)66-51-23-22-42-44-33-47-49(63(8,9)27-25-61(47,4)5)35-55(44)67-59(42)56(51)45-30-40(37-16-11-10-12-17-37)32-54-57(45)64(66)50-21-15-20-41-43-29-38-18-13-14-19-39(38)31-53(43)65(54)58(41)50/h10-23,28-35H,24-27H2,1-9H3.

What are the key properties of 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene?

29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene has a molecular weight of 868.97 g/mol, XLogP of 15.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene is sourced from PubChem (CID 174127225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).