19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene

C67H49BN2OS2 — CID 174125441

About 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene

19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene (PubChem CID 174125441) has the molecular formula C67H49BN2OS2 and a molecular weight of 973.09 g/mol. Its IUPAC name is 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene
• PubChem CID: 174125441
• Molecular Formula: C67H49BN2OS2
• Molecular Weight: 973.09 g/mol
• Exact Mass: 972.34
• IUPAC Name: 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6sc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)sc2cc(C3C(c5ccccc5)=C3c3ccccc3)ccc24)cc1
• InChI: InChI=1S/C67H49BN2OS2/c1-66(2,3)40-22-25-42(26-23-40)70-53-36-58-50(44-27-21-39(31-56(44)73-58)61-59(37-15-9-7-10-16-37)60(61)38-17-11-8-12-18-38)33-47(53)45-28-29-46-48-34-49-43-19-13-14-20-55(43)72-57(49)35-52(48)69-63(46)62(45)68(70)65-64(69)51-32-41(67(4,5)6)24-30-54(51)71-65/h7-36,61H,1-6H3
• InChIKey: YWPWLNMXTQFOHJ-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.09
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

The IUPAC name of 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene (CID 174125441) is 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene.

What is the SMILES notation for 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

The canonical SMILES for 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6sc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)sc2cc(C3C(c5ccccc5)=C3c3ccccc3)ccc24)cc1.

What is the InChIKey of 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

The InChIKey is YWPWLNMXTQFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49BN2OS2/c1-66(2,3)40-22-25-42(26-23-40)70-53-36-58-50(44-27-21-39(31-56(44)73-58)61-59(37-15-9-7-10-16-37)60(61)38-17-11-8-12-18-38)33-47(53)45-28-29-46-48-34-49-43-19-13-14-20-55(43)72-57(49)35-52(48)69-63(46)62(45)68(70)65-64(69)51-32-41(67(4,5)6)24-30-54(51)71-65/h7-36,61H,1-6H3.

What are the key properties of 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene?

19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene has a molecular weight of 973.09 g/mol, XLogP of 17.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-26-(4-tert-butylphenyl)-33-(2,3-diphenylcycloprop-2-en-1-yl)-23-oxa-11,30-dithia-15,26-diaza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.017,22.027,39.029,37.031,36.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16(24),17(22),18,20,27(39),28,31(36),32,34,37,40(44),41-nonadecaene is sourced from PubChem (CID 174125441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).