7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene

C55H51BN2OS — CID 174014861

About 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene (PubChem CID 174014861) has the molecular formula C55H51BN2OS and a molecular weight of 798.91 g/mol. Its IUPAC name is 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene.

Molecular Properties

• Compound Name: 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene
• PubChem CID: 174014861
• Molecular Formula: C55H51BN2OS
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.38
• IUPAC Name: 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene
• SMILES: Cc1cc2c(cc1N1c3c4c(cc5ccccc35)-c3cccc5c6oc7ccccc7c6n(c35)B4c3sc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C55H51BN2OS/c1-30-25-38-40(54(6,7)23-21-52(38,2)3)28-42(30)57-47-32-16-11-10-15-31(32)26-36-33-18-14-19-35-46(33)58(48-34-17-12-13-20-43(34)59-50(35)48)56(45(36)47)51-49(57)37-27-39-41(29-44(37)60-51)55(8,9)24-22-53(39,4)5/h10-20,25-29H,21-24H2,1-9H3
• InChIKey: REKUYLJCDQRLEV-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	14.33
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 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene?

The IUPAC name of 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene (CID 174014861) is 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene.

What is the SMILES notation for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene?

The canonical SMILES for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene is Cc1cc2c(cc1N1c3c4c(cc5ccccc35)-c3cccc5c6oc7ccccc7c6n(c35)B4c3sc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene?

The InChIKey is REKUYLJCDQRLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2OS/c1-30-25-38-40(54(6,7)23-21-52(38,2)3)28-42(30)57-47-32-16-11-10-15-31(32)26-36-33-18-14-19-35-46(33)58(48-34-17-12-13-20-43(34)59-50(35)48)56(45(36)47)51-49(57)37-27-39-41(29-44(37)60-51)55(8,9)24-22-53(39,4)5/h10-20,25-29H,21-24H2,1-9H3.

What are the key properties of 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene?

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene has a molecular weight of 798.91 g/mol, XLogP of 14.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-3-thia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.017,22.030,38.032,37.039,41]hentetraconta-2(14),4,6(11),12,16(40),17,19,21,23,25,27,29(41),30(38),32,34,36-hexadecaene is sourced from PubChem (CID 174014861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).