37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene

C62H53BN2O — CID 174128397

About 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene

37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene (PubChem CID 174128397) has the molecular formula C62H53BN2O and a molecular weight of 852.93 g/mol. Its IUPAC name is 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene
• PubChem CID: 174128397
• Molecular Formula: C62H53BN2O
• Molecular Weight: 852.93 g/mol
• Exact Mass: 852.43
• IUPAC Name: 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7oc8ccccc8c7c6c6ccc(c3c64)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C62H53BN2O/c1-59(2,3)34-19-22-36(23-20-34)65-51-31-42-38-24-21-35(60(4,5)6)29-46(38)62(9,10)47(42)30-44(51)39-25-26-41-55-50(27-28-54-56(55)40-16-12-14-18-53(40)66-54)64-52-32-43-37-15-11-13-17-45(37)61(7,8)48(43)33-49(52)63(65)57(39)58(41)64/h11-33H,1-10H3
• InChIKey: USYBDSQGJOJXMA-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.93
LogP ≤ 5	15.13
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 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

The IUPAC name of 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene (CID 174128397) is 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene.

What is the SMILES notation for 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

The canonical SMILES for 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7oc8ccccc8c7c6c6ccc(c3c64)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

The InChIKey is USYBDSQGJOJXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53BN2O/c1-59(2,3)34-19-22-36(23-20-34)65-51-31-42-38-24-21-35(60(4,5)6)29-46(38)62(9,10)47(42)30-44(51)39-25-26-41-55-50(27-28-54-56(55)40-16-12-14-18-53(40)66-54)64-52-32-43-37-15-11-13-17-45(37)61(7,8)48(43)33-49(52)63(65)57(39)58(41)64/h11-33H,1-10H3.

What are the key properties of 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene?

37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene has a molecular weight of 852.93 g/mol, XLogP of 15.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 37-tert-butyl-30-(4-tert-butylphenyl)-25,25,40,40-tetramethyl-10-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34(39),35,37,42,44(48),45-henicosaene is sourced from PubChem (CID 174128397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).