30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene

C52H49BN2S2 — CID 174124640

About 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene

30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene (PubChem CID 174124640) has the molecular formula C52H49BN2S2 and a molecular weight of 776.92 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene
• PubChem CID: 174124640
• Molecular Formula: C52H49BN2S2
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.34
• IUPAC Name: 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1sc4ccccc4c1B3N(c1ccc(C(C)(C)C)cc1)c1cc3sc4ccccc4c3cc1-2
• InChI: InChI=1S/C52H49BN2S2/c1-30-24-38-36-27-37-34-14-10-12-16-44(34)56-46(37)29-42(36)55(33-20-18-32(19-21-33)50(3,4)5)53-47(38)43(25-30)54(49-48(53)35-15-11-13-17-45(35)57-49)41-28-40-39(26-31(41)2)51(6,7)22-23-52(40,8)9/h10-21,24-29H,22-23H2,1-9H3
• InChIKey: PQIOVRPYKOKERW-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	14.24
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 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

The IUPAC name of 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene (CID 174124640) is 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1sc4ccccc4c1B3N(c1ccc(C(C)(C)C)cc1)c1cc3sc4ccccc4c3cc1-2.

What is the InChIKey of 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

The InChIKey is PQIOVRPYKOKERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49BN2S2/c1-30-24-38-36-27-37-34-14-10-12-16-44(34)56-46(37)29-42(36)55(33-20-18-32(19-21-33)50(3,4)5)53-47(38)43(25-30)54(49-48(53)35-15-11-13-17-45(35)57-49)41-28-40-39(26-31(41)2)51(6,7)22-23-52(40,8)9/h10-21,24-29H,22-23H2,1-9H3.

What are the key properties of 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene?

30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene has a molecular weight of 776.92 g/mol, XLogP of 14.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,26-dithia-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.019,27.020,25]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20,22,24,27-tridecaene is sourced from PubChem (CID 174124640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).