11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene

C98H72B2N4O2S4 — CID 174141164

About 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene

11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene (PubChem CID 174141164) has the molecular formula C98H72B2N4O2S4 and a molecular weight of 1487.57 g/mol. Its IUPAC name is 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene
• PubChem CID: 174141164
• Molecular Formula: C98H72B2N4O2S4
• Molecular Weight: 1487.57 g/mol
• Exact Mass: 1486.47
• IUPAC Name: 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(oc5cc(-c6ccc7c(c6)sc6c8cccc9c8n(c76)B6c7c-9cc8oc9ccccc9c8c7N(c7cc8c(cc7C)C(C)(C)CCC8(C)C)c7sc8ccccc8c76)ccc54)c4c3B(c3c1sc1ccccc31)n1c3sc5ccccc5c3c3cccc-4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C98H72B2N4O2S4/c1-49-41-65-67(97(7,8)39-37-95(65,3)4)47-69(49)101-71-45-64-53-35-33-51(43-73(53)106-90(64)81-61-27-20-26-60-79-56-22-12-16-30-75(56)108-92(79)104(87(60)61)100(85(71)81)83-57-23-13-17-31-76(57)109-93(83)101)52-34-36-59-78(44-52)107-91-62-28-19-25-54-63-46-74-80(55-21-11-15-29-72(55)105-74)89-82(63)99(103(86(54)62)88(59)91)84-58-24-14-18-32-77(58)110-94(84)102(89)70-48-68-66(42-50(70)2)96(5,6)38-40-98(68,9)10/h11-36,41-48H,37-40H2,1-10H3
• InChIKey: KMGDCFTXNICFFC-UHFFFAOYSA-N
• XLogP: 26.38
• TPSA: 42.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1487.57
LogP ≤ 5	26.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene?

The IUPAC name of 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene (CID 174141164) is 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene.

What is the SMILES notation for 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene?

The canonical SMILES for 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene is Cc1cc2c(cc1N1c3cc4c(oc5cc(-c6ccc7c(c6)sc6c8cccc9c8n(c76)B6c7c-9cc8oc9ccccc9c8c7N(c7cc8c(cc7C)C(C)(C)CCC8(C)C)c7sc8ccccc8c76)ccc54)c4c3B(c3c1sc1ccccc31)n1c3sc5ccccc5c3c3cccc-4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene?

The InChIKey is KMGDCFTXNICFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H72B2N4O2S4/c1-49-41-65-67(97(7,8)39-37-95(65,3)4)47-69(49)101-71-45-64-53-35-33-51(43-73(53)106-90(64)81-61-27-20-26-60-79-56-22-12-16-30-75(56)108-92(79)104(87(60)61)100(85(71)81)83-57-23-13-17-31-76(57)109-93(83)101)52-34-36-59-78(44-52)107-91-62-28-19-25-54-63-46-74-80(55-21-11-15-29-72(55)105-74)89-82(63)99(103(86(54)62)88(59)91)84-58-24-14-18-32-77(58)110-94(84)102(89)70-48-68-66(42-50(70)2)96(5,6)38-40-98(68,9)10/h11-36,41-48H,37-40H2,1-10H3.

What are the key properties of 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene?

11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene has a molecular weight of 1487.57 g/mol, XLogP of 26.38, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-[11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-9,30-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.013,21.014,19.029,37.031,36.038,40]tetraconta-2(10),3,5,7,12(39),13(21),14,16,18,22,24,26,28(40),29(37),31(36),32,34-heptadecaen-33-yl]-21-oxa-9,36-dithia-11,38-diaza-1-boraundecacyclo[21.15.1.124,28.02,10.03,8.012,39.014,22.015,20.029,37.030,35.038,40]tetraconta-2(10),3,5,7,12(39),13,15(20),16,18,22,24,26,28(40),29(37),30,32,34-heptadecaene is sourced from PubChem (CID 174141164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).