30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene

C58H45BN2O — CID 174128842

About 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene

30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene (PubChem CID 174128842) has the molecular formula C58H45BN2O and a molecular weight of 796.82 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
• PubChem CID: 174128842
• Molecular Formula: C58H45BN2O
• Molecular Weight: 796.82 g/mol
• Exact Mass: 796.36
• IUPAC Name: 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7c(c6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2ccccc2C7(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C58H45BN2O/c1-56(2,3)32-20-22-33(23-21-32)61-48-30-45-39(34-14-8-11-17-42(34)58(45,6)7)28-40(48)36-24-25-38-53-47(27-26-44-52(53)37-16-9-12-18-43(37)57(44,4)5)60-49-31-51-41(35-15-10-13-19-50(35)62-51)29-46(49)59(61)54(36)55(38)60/h8-31H,1-7H3
• InChIKey: HACXYGCBSNTEIS-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.82
LogP ≤ 5	13.83
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 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene (CID 174128842) is 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7c(c6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)-c2ccccc2C7(C)C)oc2ccccc25)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The InChIKey is HACXYGCBSNTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2O/c1-56(2,3)32-20-22-33(23-21-32)61-48-30-45-39(34-14-8-11-17-42(34)58(45,6)7)28-40(48)36-24-25-38-53-47(27-26-44-52(53)37-16-9-12-18-43(37)57(44,4)5)60-49-31-51-41(35-15-10-13-19-50(35)62-51)29-46(49)59(61)54(36)55(38)60/h8-31H,1-7H3.

What are the key properties of 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene has a molecular weight of 796.82 g/mol, XLogP of 13.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene is sourced from PubChem (CID 174128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).