7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene

C53H51BN2S — CID 174015721

About 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene

7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene (PubChem CID 174015721) has the molecular formula C53H51BN2S and a molecular weight of 758.88 g/mol. Its IUPAC name is 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene
• PubChem CID: 174015721
• Molecular Formula: C53H51BN2S
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.39
• IUPAC Name: 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3n1c3ccc4ccccc4c3c3cccc-2c31
• InChI: InChI=1S/C53H51BN2S/c1-30-25-36-34-15-12-16-35-45-33-14-11-10-13-31(33)17-20-42(45)56(47(34)35)54-46(36)43(26-30)55(32-18-19-38-39(27-32)51(4,5)22-21-50(38,2)3)48-37-28-40-41(29-44(37)57-49(48)54)53(8,9)24-23-52(40,6)7/h10-20,25-29H,21-24H2,1-9H3
• InChIKey: VPMAMLHHSQCVNI-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene?

The IUPAC name of 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene (CID 174015721) is 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene.

What is the SMILES notation for 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene?

The canonical SMILES for 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3n1c3ccc4ccccc4c3c3cccc-2c31.

What is the InChIKey of 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene?

The InChIKey is VPMAMLHHSQCVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BN2S/c1-30-25-36-34-15-12-16-35-45-33-14-11-10-13-31(33)17-20-42(45)56(47(34)35)54-46(36)43(26-30)55(32-18-19-38-39(27-32)51(4,5)22-21-50(38,2)3)48-37-28-40-41(29-44(37)57-49(48)54)53(8,9)24-23-52(40,6)7/h10-20,25-29H,21-24H2,1-9H3.

What are the key properties of 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene?

7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene has a molecular weight of 758.88 g/mol, XLogP of 13.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene is sourced from PubChem (CID 174015721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).