35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene

C71H61B2N3 — CID 156881132

About 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene

35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene (PubChem CID 156881132) has the molecular formula C71H61B2N3 and a molecular weight of 977.91 g/mol. Its IUPAC name is 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene.

Molecular Properties

• Compound Name: 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene
• PubChem CID: 156881132
• Molecular Formula: C71H61B2N3
• Molecular Weight: 977.91 g/mol
• Exact Mass: 977.51
• IUPAC Name: 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)B(c1cccc4c1C(C)(C)c1ccccc1-4)c1c4ccccc4n4c5cc6c(cc5n5c7ccccc7c(c5n-3c14)B2c1cccc2c1C(C)(C)c1ccccc1-2)C1CC2CC(C1)CC6C2
• InChI: InChI=1S/C71H61B2N3/c1-69(2,3)43-35-56-66-57(36-43)73(55-27-17-23-47-45-19-9-13-25-53(45)71(6,7)63(47)55)65-49-21-11-15-29-59(49)75-61-38-51-42-33-39-30-40(34-42)32-41(31-39)50(51)37-60(61)74-58-28-14-10-20-48(58)64(67(74)76(66)68(65)75)72(56)54-26-16-22-46-44-18-8-12-24-52(44)70(4,5)62(46)54/h8-29,35-42H,30-34H2,1-7H3
• InChIKey: OJLIIGJHBRXYTO-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 13.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.91
LogP ≤ 5	12.96
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 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene?

The IUPAC name of 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene (CID 156881132) is 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene.

What is the SMILES notation for 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene?

The canonical SMILES for 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene is CC(C)(C)c1cc2c3c(c1)B(c1cccc4c1C(C)(C)c1ccccc1-4)c1c4ccccc4n4c5cc6c(cc5n5c7ccccc7c(c5n-3c14)B2c1cccc2c1C(C)(C)c1ccccc1-2)C1CC2CC(C1)CC6C2.

What is the InChIKey of 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene?

The InChIKey is OJLIIGJHBRXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H61B2N3/c1-69(2,3)43-35-56-66-57(36-43)73(55-27-17-23-47-45-19-9-13-25-53(45)71(6,7)63(47)55)65-49-21-11-15-29-59(49)75-61-38-51-42-33-39-30-40(34-42)32-41(31-39)50(51)37-60(61)74-58-28-14-10-20-48(58)64(67(74)76(66)68(65)75)72(56)54-26-16-22-46-44-18-8-12-24-52(44)70(4,5)62(46)54/h8-29,35-42H,30-34H2,1-7H3.

What are the key properties of 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene?

35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene has a molecular weight of 977.91 g/mol, XLogP of 12.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene is sourced from PubChem (CID 156881132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).