30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene

C59H47BN2O — CID 174132360

About 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene

30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene (PubChem CID 174132360) has the molecular formula C59H47BN2O and a molecular weight of 810.85 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene
• PubChem CID: 174132360
• Molecular Formula: C59H47BN2O
• Molecular Weight: 810.85 g/mol
• Exact Mass: 810.38
• IUPAC Name: 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene
• SMILES: Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)-c1ccccc1C3(C)C)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C59H47BN2O/c1-32-25-42-40-26-38-35-15-9-12-18-44(35)59(7,8)47(38)31-50(40)62(34-23-21-33(22-24-34)57(2,3)4)60-48-30-46-39(36-16-10-13-19-45(36)58(46,5)6)27-51(48)61-49-28-41-37-17-11-14-20-52(37)63-53(41)29-43(49)54(32)56(61)55(42)60/h9-31H,1-8H3
• InChIKey: OJABZYYVWZQHJN-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.85
LogP ≤ 5	14.14
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)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene (CID 174132360) is 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene is Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)-c1ccccc1C3(C)C)C(C)(C)c1ccccc1-4.

What is the InChIKey of 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The InChIKey is OJABZYYVWZQHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2O/c1-32-25-42-40-26-38-35-15-9-12-18-44(35)59(7,8)47(38)31-50(40)62(34-23-21-33(22-24-34)57(2,3)4)60-48-30-46-39(36-16-10-13-19-45(36)58(46,5)6)27-51(48)61-49-28-41-37-17-11-14-20-52(37)63-53(41)29-43(49)54(32)56(61)55(42)60/h9-31H,1-8H3.

What are the key properties of 30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene has a molecular weight of 810.85 g/mol, XLogP of 14.14, 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)-25,25,34,34,46-pentamethyl-5-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,35,37,39,41,44(48),45-henicosaene is sourced from PubChem (CID 174132360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).