7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene

C55H53BN2S2 — CID 174126902

About 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene (PubChem CID 174126902) has the molecular formula C55H53BN2S2 and a molecular weight of 816.99 g/mol. Its IUPAC name is 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene.

Molecular Properties

• Compound Name: 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene
• PubChem CID: 174126902
• Molecular Formula: C55H53BN2S2
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.37
• IUPAC Name: 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4ccccc4c4c3B(C3Sc5cc6c(cc5C31)C(C)(C)CCC6(C)C)n1c3sc5ccccc5c3c3cccc-4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C55H53BN2S2/c1-30-25-37-39(54(6,7)23-21-52(37,2)3)28-41(30)57-42-26-31-15-10-11-16-32(31)45-34-18-14-19-35-46-33-17-12-13-20-43(33)60-51(46)58(48(34)35)56(47(42)45)50-49(57)36-27-38-40(29-44(36)59-50)55(8,9)24-22-53(38,4)5/h10-20,25-29,49-50H,21-24H2,1-9H3
• InChIKey: ZFYCUGFZDOAXIO-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	14.80
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)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene?

The IUPAC name of 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene (CID 174126902) is 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene.

What is the SMILES notation for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene?

The canonical SMILES for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene is Cc1cc2c(cc1N1c3cc4ccccc4c4c3B(C3Sc5cc6c(cc5C31)C(C)(C)CCC6(C)C)n1c3sc5ccccc5c3c3cccc-4c31)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)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene?

The InChIKey is ZFYCUGFZDOAXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BN2S2/c1-30-25-37-39(54(6,7)23-21-52(37,2)3)28-41(30)57-42-26-31-15-10-11-16-32(31)45-34-18-14-19-35-46-33-17-12-13-20-43(33)60-51(46)58(48(34)35)56(47(42)45)50-49(57)36-27-38-40(29-44(36)59-50)55(8,9)24-22-53(38,4)5/h10-20,25-29,49-50H,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)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene?

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene has a molecular weight of 816.99 g/mol, XLogP of 14.80, 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)-3,37-dithia-15,39-diaza-1-boraundecacyclo[22.15.1.125,29.02,14.04,13.06,11.016,40.018,23.030,38.031,36.039,41]hentetraconta-4,6(11),12,16,18,20,22,24(40),25,27,29(41),30(38),31,33,35-pentadecaene is sourced from PubChem (CID 174126902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).