7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene

C57H51BN2OS2 — CID 174129625

About 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene (PubChem CID 174129625) has the molecular formula C57H51BN2OS2 and a molecular weight of 854.99 g/mol. Its IUPAC name is 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene.

Molecular Properties

• Compound Name: 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene
• PubChem CID: 174129625
• Molecular Formula: C57H51BN2OS2
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.35
• IUPAC Name: 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3c(sc4cc5c(cc34)C(C)(C)CCC5(C)C)B3c4c(cc5c(oc6ccccc65)c41)-c1cccc4c5c6ccccc6sc5n3c14)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C57H51BN2OS2/c1-30-25-38-40(56(6,7)23-21-54(38,2)3)28-42(30)59-49-37-27-39-41(57(8,9)24-22-55(39,4)5)29-45(37)62-52(49)58-47-35(26-36-31-15-10-12-19-43(31)61-51(36)50(47)59)32-17-14-18-34-46-33-16-11-13-20-44(33)63-53(46)60(58)48(32)34/h10-20,25-29H,21-24H2,1-9H3
• InChIKey: HDEZLKYNSMPPMF-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene?

The IUPAC name of 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene (CID 174129625) is 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene.

What is the SMILES notation for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene?

The canonical SMILES for 7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene is Cc1cc2c(cc1N1c3c(sc4cc5c(cc34)C(C)(C)CCC5(C)C)B3c4c(cc5c(oc6ccccc65)c41)-c1cccc4c5c6ccccc6sc5n3c14)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)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene?

The InChIKey is HDEZLKYNSMPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BN2OS2/c1-30-25-38-40(56(6,7)23-21-54(38,2)3)28-42(30)59-49-37-27-39-41(57(8,9)24-22-55(39,4)5)29-45(37)62-52(49)58-47-35(26-36-31-15-10-12-19-43(31)61-51(36)50(47)59)32-17-14-18-34-46-33-16-11-13-20-44(33)63-53(46)60(58)48(32)34/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)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene?

7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene has a molecular weight of 854.99 g/mol, XLogP of 15.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene is sourced from PubChem (CID 174129625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).