7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene

C52H51BN2OS — CID 174015786

About 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene

7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene (PubChem CID 174015786) has the molecular formula C52H51BN2OS and a molecular weight of 762.87 g/mol. Its IUPAC name is 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene.

Molecular Properties

• Compound Name: 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene
• PubChem CID: 174015786
• Molecular Formula: C52H51BN2OS
• Molecular Weight: 762.87 g/mol
• Exact Mass: 762.38
• IUPAC Name: 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3n1c3c-2cccc3c2oc3ccccc3c21
• InChI: InChI=1S/C52H51BN2OS/c1-28-22-33-30-15-13-16-32-44(30)55(45-31-14-11-12-17-41(31)56-47(32)45)53-43(33)40(23-28)54(39-26-37-35(24-29(39)2)49(3,4)18-20-51(37,7)8)46-34-25-36-38(27-42(34)57-48(46)53)52(9,10)21-19-50(36,5)6/h11-17,22-27H,18-21H2,1-10H3
• InChIKey: DMLDUENUYMJKCI-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.87
LogP ≤ 5	13.49
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 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene?

The IUPAC name of 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene (CID 174015786) is 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene.

What is the SMILES notation for 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene?

The canonical SMILES for 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3n1c3c-2cccc3c2oc3ccccc3c21.

What is the InChIKey of 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene?

The InChIKey is DMLDUENUYMJKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN2OS/c1-28-22-33-30-15-13-16-32-44(30)55(45-31-14-11-12-17-41(31)56-47(32)45)53-43(33)40(23-28)54(39-26-37-35(24-29(39)2)49(3,4)18-20-51(37,7)8)46-34-25-36-38(27-42(34)57-48(46)53)52(9,10)21-19-50(36,5)6/h11-17,22-27H,18-21H2,1-10H3.

What are the key properties of 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene?

7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene has a molecular weight of 762.87 g/mol, XLogP of 13.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene is sourced from PubChem (CID 174015786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).