35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene

C90H73BN4 — CID 171436133

About 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene

35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene (PubChem CID 171436133) has the molecular formula C90H73BN4 and a molecular weight of 1221.41 g/mol. Its IUPAC name is 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene.

Molecular Properties

• Compound Name: 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene
• PubChem CID: 171436133
• Molecular Formula: C90H73BN4
• Molecular Weight: 1221.41 g/mol
• Exact Mass: 1220.59
• IUPAC Name: 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cc4c(cc1B3c1ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc1N2c1ccc(-c2ccccc2)cc1)c1ccccc1c1ccccc1c1cccc2c3ccccc3n4c12
• InChI: InChI=1S/C90H73BN4/c1-88(2,3)60-39-47-79-73(49-60)74-50-61(89(4,5)6)40-48-80(74)94(79)65-45-46-76-82(53-65)92(63-41-35-58(36-42-63)56-23-12-10-13-24-56)84-51-62(90(7,8)9)52-85-86(84)91(76)77-54-75-69-30-19-17-28-67(69)66-27-16-18-29-68(66)71-32-22-33-72-70-31-20-21-34-78(70)95(87(71)72)81(75)55-83(77)93(85)64-43-37-59(38-44-64)57-25-14-11-15-26-57/h10-55H,1-9H3
• InChIKey: MXOBIYQSKURIEA-UHFFFAOYSA-N
• XLogP: 22.67
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.41
LogP ≤ 5	22.67
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 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

The IUPAC name of 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene (CID 171436133) is 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene.

What is the SMILES notation for 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

The canonical SMILES for 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cc4c(cc1B3c1ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc1N2c1ccc(-c2ccccc2)cc1)c1ccccc1c1ccccc1c1cccc2c3ccccc3n4c12.

What is the InChIKey of 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

The InChIKey is MXOBIYQSKURIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H73BN4/c1-88(2,3)60-39-47-79-73(49-60)74-50-61(89(4,5)6)40-48-80(74)94(79)65-45-46-76-82(53-65)92(63-41-35-58(36-42-63)56-23-12-10-13-24-56)84-51-62(90(7,8)9)52-85-86(84)91(76)77-54-75-69-30-19-17-28-67(69)66-27-16-18-29-68(66)71-32-22-33-72-70-31-20-21-34-78(70)95(87(71)72)81(75)55-83(77)93(85)64-43-37-59(38-44-64)57-25-14-11-15-26-57/h10-55H,1-9H3.

What are the key properties of 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene?

35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene has a molecular weight of 1221.41 g/mol, XLogP of 22.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-41-(3,6-ditert-butylcarbazol-9-yl)-32,38-bis(4-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene is sourced from PubChem (CID 171436133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).