50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene

C59H45BN2OS — CID 174118709

About 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene

50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene (PubChem CID 174118709) has the molecular formula C59H45BN2OS and a molecular weight of 840.90 g/mol. Its IUPAC name is 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene.

Molecular Properties

• Compound Name: 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene
• PubChem CID: 174118709
• Molecular Formula: C59H45BN2OS
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.33
• IUPAC Name: 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(c(c3c64)-c3cc4c(cc32)sc2ccccc24)-c2ccccc2C8(C)C)CCCC7)oc2ccccc25)cc1
• InChI: InChI=1S/C59H45BN2OS/c1-58(2,3)34-22-24-35(25-23-34)62-46-31-51-40(37-17-10-13-21-50(37)64-51)28-42(46)53-52-38-18-8-11-19-43(38)59(4,5)55(52)54-41-26-32-14-6-7-15-33(32)27-45(41)61-47-30-49-39(36-16-9-12-20-48(36)63-49)29-44(47)60(62)56(53)57(54)61/h8-13,16-31H,6-7,14-15H2,1-5H3
• InChIKey: UXJZWRXSHKJOMV-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	14.77
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 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene?

The IUPAC name of 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene (CID 174118709) is 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene.

What is the SMILES notation for 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene?

The canonical SMILES for 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(c(c3c64)-c3cc4c(cc32)sc2ccccc24)-c2ccccc2C8(C)C)CCCC7)oc2ccccc25)cc1.

What is the InChIKey of 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene?

The InChIKey is UXJZWRXSHKJOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45BN2OS/c1-58(2,3)34-22-24-35(25-23-34)62-46-31-51-40(37-17-10-13-21-50(37)64-51)28-42(46)53-52-38-18-8-11-19-43(38)59(4,5)55(52)54-41-26-32-14-6-7-15-33(32)27-45(41)61-47-30-49-39(36-16-9-12-20-48(36)63-49)29-44(47)60(62)56(53)57(54)61/h8-13,16-31H,6-7,14-15H2,1-5H3.

What are the key properties of 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene?

50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene has a molecular weight of 840.90 g/mol, XLogP of 14.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 50-(4-tert-butylphenyl)-28,28-dimethyl-11-oxa-46-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.05,10.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.040,45]dopentaconta-2,4(12),5,7,9,13,16(25),17,23,26(52),27(35),29,31,33,36(51),37(49),38,40,42,44,47-henicosaene is sourced from PubChem (CID 174118709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).