11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene

C64H57B2N3O — CID 176762159

About 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene

11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene (PubChem CID 176762159) has the molecular formula C64H57B2N3O and a molecular weight of 905.80 g/mol. Its IUPAC name is 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene
• PubChem CID: 176762159
• Molecular Formula: C64H57B2N3O
• Molecular Weight: 905.80 g/mol
• Exact Mass: 905.47
• IUPAC Name: 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc2c5c4-n4c6c(cccc6c6c7oc8ccccc8c7cc3c64)B5c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-2c34)cc1
• InChI: InChI=1S/C64H57B2N3O/c1-61(2,3)34-20-24-38(25-21-34)67-49-27-23-36(63(7,8)9)30-45(49)66-47-32-43-39-16-13-14-19-52(39)70-60(43)53-40-17-15-18-44-56(40)69(58(47)53)59-54(66)50(67)33-51-55(59)65(44)46-31-37(64(10,11)12)29-42-41-28-35(62(4,5)6)22-26-48(41)68(51)57(42)46/h13-33H,1-12H3
• InChIKey: GVECKYXSTHKXJR-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.80
LogP ≤ 5	12.73
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 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene?

The IUPAC name of 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene (CID 176762159) is 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene.

What is the SMILES notation for 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene?

The canonical SMILES for 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc2c5c4-n4c6c(cccc6c6c7oc8ccccc8c7cc3c64)B5c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-2c34)cc1.

What is the InChIKey of 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene?

The InChIKey is GVECKYXSTHKXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57B2N3O/c1-61(2,3)34-20-24-38(25-21-34)67-49-27-23-36(63(7,8)9)30-45(49)66-47-32-43-39-16-13-14-19-52(39)70-60(43)53-40-17-15-18-44-56(40)69(58(47)53)59-54(66)50(67)33-51-55(59)65(44)46-31-37(64(10,11)12)29-42-41-28-35(62(4,5)6)22-26-48(41)68(51)57(42)46/h13-33H,1-12H3.

What are the key properties of 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene?

11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene has a molecular weight of 905.80 g/mol, XLogP of 12.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene is sourced from PubChem (CID 176762159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).