15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene

C58H37AlB4N2O2 — CID 166007020

About 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene

15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene (PubChem CID 166007020) has the molecular formula C58H37AlB4N2O2 and a molecular weight of 864.18 g/mol. Its IUPAC name is 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene.

Molecular Properties

• Compound Name: 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene
• PubChem CID: 166007020
• Molecular Formula: C58H37AlB4N2O2
• Molecular Weight: 864.18 g/mol
• Exact Mass: 864.30
• IUPAC Name: 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene
• SMILES: Cc1cccc(C)c1B1c2ccccc2B2c3cc4c5c6c3N3c7c(cccc7[Al]6c6cccc7c6N5c5c(ccc6c5B4c4ccccc4B6c4c(C)cccc4C)O7)Oc4ccc1c2c43
• InChI: InChI=1S/C58H37B4N2O2.Al/c1-33-15-13-16-34(2)53(33)59-37-19-5-7-21-39(37)61-43-31-44-48(32-47(43)63-45-23-9-11-25-49(45)65-51-29-27-41(59)55(61)57(51)63)64-46-24-10-12-26-50(46)66-52-30-28-42-56(58(52)64)62(44)40-22-8-6-20-38(40)60(42)54-35(3)17-14-18-36(54)4;/h5-22,25-31H,1-4H3
• InChIKey: GKXDYGWABRQYHV-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	864.18
LogP ≤ 5	2.53
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 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene?

The IUPAC name of 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene (CID 166007020) is 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene.

What is the SMILES notation for 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene?

The canonical SMILES for 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene is Cc1cccc(C)c1B1c2ccccc2B2c3cc4c5c6c3N3c7c(cccc7[Al]6c6cccc7c6N5c5c(ccc6c5B4c4ccccc4B6c4c(C)cccc4C)O7)Oc4ccc1c2c43.

What is the InChIKey of 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene?

The InChIKey is GKXDYGWABRQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37B4N2O2.Al/c1-33-15-13-16-34(2)53(33)59-37-19-5-7-21-39(37)61-43-31-44-48(32-47(43)63-45-23-9-11-25-49(45)65-51-29-27-41(59)55(61)57(51)63)64-46-24-10-12-26-50(46)66-52-30-28-42-56(58(52)64)62(44)40-22-8-6-20-38(40)60(42)54-35(3)17-14-18-36(54)4;/h5-22,25-31H,1-4H3;.

What are the key properties of 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene?

15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene has a molecular weight of 864.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene is sourced from PubChem (CID 166007020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).