30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

C60H47BN2O3 — CID 174122471

About 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (PubChem CID 174122471) has the molecular formula C60H47BN2O3 and a molecular weight of 854.86 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• PubChem CID: 174122471
• Molecular Formula: C60H47BN2O3
• Molecular Weight: 854.86 g/mol
• Exact Mass: 854.37
• IUPAC Name: 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)oc2ccccc26)cc1
• InChI: InChI=1S/C60H47BN2O3/c1-58(2,3)32-16-18-33(19-17-32)63-48-31-55-40(41-25-44-45(29-53(41)66-55)60(6,7)23-22-59(44,4)5)24-38(48)36-20-21-37-39-28-52-42(34-12-8-10-14-50(34)64-52)26-47(39)62-49-27-43-35-13-9-11-15-51(35)65-54(43)30-46(49)61(63)56(36)57(37)62/h8-21,24-31H,22-23H2,1-7H3
• InChIKey: ZACMHCUCWKVRQH-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 47.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.86
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (CID 174122471) is 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)oc2ccccc26)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The InChIKey is ZACMHCUCWKVRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2O3/c1-58(2,3)32-16-18-33(19-17-32)63-48-31-55-40(41-25-44-45(29-53(41)66-55)60(6,7)23-22-59(44,4)5)24-38(48)36-20-21-37-39-28-52-42(34-12-8-10-14-50(34)64-52)26-47(39)62-49-27-43-35-13-9-11-15-51(35)65-54(43)30-46(49)61(63)56(36)57(37)62/h8-21,24-31H,22-23H2,1-7H3.

What are the key properties of 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene has a molecular weight of 854.86 g/mol, XLogP of 15.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-5,25,34-trioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.06,11.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is sourced from PubChem (CID 174122471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).