18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

C48H39BN2S2 — CID 174125445

About 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (PubChem CID 174125445) has the molecular formula C48H39BN2S2 and a molecular weight of 718.80 g/mol. Its IUPAC name is 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
• PubChem CID: 174125445
• Molecular Formula: C48H39BN2S2
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.26
• IUPAC Name: 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(ccc4c1sc1ccccc14)B3n1c3sc4ccccc4c3c3cccc-2c31
• InChI: InChI=1S/C48H39BN2S2/c1-26-22-33-29-14-11-15-32-41-31-13-8-10-17-40(31)53-46(41)51(43(29)32)49-36-19-18-30-28-12-7-9-16-39(28)52-45(30)44(36)50(38(23-26)42(33)49)37-25-35-34(24-27(37)2)47(3,4)20-21-48(35,5)6/h7-19,22-25H,20-21H2,1-6H3
• InChIKey: XDKWSVNLEJTVPB-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	12.76
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 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The IUPAC name of 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (CID 174125445) is 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

What is the SMILES notation for 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The canonical SMILES for 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(ccc4c1sc1ccccc14)B3n1c3sc4ccccc4c3c3cccc-2c31.

What is the InChIKey of 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The InChIKey is XDKWSVNLEJTVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2S2/c1-26-22-33-29-14-11-15-32-41-31-13-8-10-17-40(31)53-46(41)51(43(29)32)49-36-19-18-30-28-12-7-9-16-39(28)52-45(30)44(36)50(38(23-26)42(33)49)37-25-35-34(24-27(37)2)47(3,4)20-21-48(35,5)6/h7-19,22-25H,20-21H2,1-6H3.

What are the key properties of 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene has a molecular weight of 718.80 g/mol, XLogP of 12.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,33-dithia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.05,13.06,11.016,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is sourced from PubChem (CID 174125445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).