36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene

C56H41BN2O2S — CID 174122381

About 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene

36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene (PubChem CID 174122381) has the molecular formula C56H41BN2O2S and a molecular weight of 816.84 g/mol. Its IUPAC name is 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene
• PubChem CID: 174122381
• Molecular Formula: C56H41BN2O2S
• Molecular Weight: 816.84 g/mol
• Exact Mass: 816.30
• IUPAC Name: 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7oc8ccccc8c7cc6c6ccc(c3c64)-c3cc4oc6ccc(C(C)(C)C)cc6c4cc32)sc2ccccc25)cc1
• InChI: InChI=1S/C56H41BN2O2S/c1-55(2,3)30-15-18-32(19-16-30)59-45-26-41-39-23-31(56(4,5)6)17-22-48(39)61-49(41)27-38(45)35-20-21-36-37-24-40-33-11-7-9-13-47(33)60-50(40)28-44(37)58-46-29-52-42(34-12-8-10-14-51(34)62-52)25-43(46)57(59)53(35)54(36)58/h7-29H,1-6H3
• InChIKey: YDXHZKNYZZHHJV-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.84
LogP ≤ 5	14.78
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 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The IUPAC name of 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene (CID 174122381) is 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene.

What is the SMILES notation for 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The canonical SMILES for 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7oc8ccccc8c7cc6c6ccc(c3c64)-c3cc4oc6ccc(C(C)(C)C)cc6c4cc32)sc2ccccc25)cc1.

What is the InChIKey of 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

The InChIKey is YDXHZKNYZZHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2O2S/c1-55(2,3)30-15-18-32(19-16-30)59-45-26-41-39-23-31(56(4,5)6)17-22-48(39)61-49(41)27-38(45)35-20-21-36-37-24-40-33-11-7-9-13-47(33)60-50(40)28-44(37)58-46-29-52-42(34-12-8-10-14-51(34)62-52)25-43(46)57(59)53(35)54(36)58/h7-29H,1-6H3.

What are the key properties of 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene?

36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene has a molecular weight of 816.84 g/mol, XLogP of 14.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 36-tert-butyl-30-(4-tert-butylphenyl)-11,40-dioxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,34(39),35,37,41,44(48),45-henicosaene is sourced from PubChem (CID 174122381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).