19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene

C106H86B2N4O2S — CID 174141896

About 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene

19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene (PubChem CID 174141896) has the molecular formula C106H86B2N4O2S and a molecular weight of 1501.57 g/mol. Its IUPAC name is 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene.

Molecular Properties

• Compound Name: 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene
• PubChem CID: 174141896
• Molecular Formula: C106H86B2N4O2S
• Molecular Weight: 1501.57 g/mol
• Exact Mass: 1500.67
• IUPAC Name: 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc2oc4ccccc4c2c2c1B(c1cccc4c1N2c1ccccc1C4(C)C)N3c1ccc(-c2ccc3oc4c5c6c(cc4c3c2)-c2ccc(-c3ccccc3)cc2N(c2cccc3c2sc2ccccc23)B6c2cccc3c2N5c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C106H86B2N4O2S/c1-101(2)47-49-103(5,6)78-57-86-68(54-76(78)101)71-55-90-92(67-28-16-20-37-88(67)113-90)97-93(71)107(81-33-23-31-74-95(81)109(97)83-35-19-18-30-73(83)105(74,9)10)111(86)63-43-39-60(40-44-63)61-42-46-89-69(51-61)72-53-70-64-45-41-62(59-25-14-13-15-26-59)52-85(64)112(84-36-22-29-66-65-27-17-21-38-91(65)115-100(66)84)108-82-34-24-32-75-96(82)110(98(94(70)108)99(72)114-89)87-58-79-77(56-80(87)106(75,11)12)102(3,4)48-50-104(79,7)8/h13-46,51-58H,47-50H2,1-12H3
• InChIKey: AURYSDDMLCHQDS-UHFFFAOYSA-N
• XLogP: 26.58
• TPSA: 39.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.57
LogP ≤ 5	26.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene?

The IUPAC name of 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene (CID 174141896) is 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene.

What is the SMILES notation for 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene?

The canonical SMILES for 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)-c1cc2oc4ccccc4c2c2c1B(c1cccc4c1N2c1ccccc1C4(C)C)N3c1ccc(-c2ccc3oc4c5c6c(cc4c3c2)-c2ccc(-c3ccccc3)cc2N(c2cccc3c2sc2ccccc23)B6c2cccc3c2N5c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene?

The InChIKey is AURYSDDMLCHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H86B2N4O2S/c1-101(2)47-49-103(5,6)78-57-86-68(54-76(78)101)71-55-90-92(67-28-16-20-37-88(67)113-90)97-93(71)107(81-33-23-31-74-95(81)109(97)83-35-19-18-30-73(83)105(74,9)10)111(86)63-43-39-60(40-44-63)61-42-46-89-69(51-61)72-53-70-64-45-41-62(59-25-14-13-15-26-59)52-85(64)112(84-36-22-29-66-65-27-17-21-38-91(65)115-100(66)84)108-82-34-24-32-75-96(82)110(98(94(70)108)99(72)114-89)87-58-79-77(56-80(87)106(75,11)12)102(3,4)48-50-104(79,7)8/h13-46,51-58H,47-50H2,1-12H3.

What are the key properties of 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene?

19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene has a molecular weight of 1501.57 g/mol, XLogP of 26.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-dibenzothiophen-4-yl-7-[4-(16,16,19,19,30,30-hexamethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15(20),21,25(39),26,28,31,33,35-pentadecaen-23-yl)phenyl]-26,26,30,30,33,33-hexamethyl-16-phenyl-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4(9),5,7,10,12(38),13(18),14,16,21(39),22,24,27(36),28,34-pentadecaene is sourced from PubChem (CID 174141896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).