15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C47H49BN2S — CID 164931370

About 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 164931370) has the molecular formula C47H49BN2S and a molecular weight of 684.80 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 164931370
• Molecular Formula: C47H49BN2S
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.37
• IUPAC Name: 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)c1
• InChI: InChI=1S/C47H49BN2S/c1-28-12-11-13-33(22-28)49-38-23-29(2)14-19-37(38)48-42-39(49)24-30(3)25-40(42)50(32-17-15-31(16-18-32)45(4,5)6)43-34-26-35-36(27-41(34)51-44(43)48)47(9,10)21-20-46(35,7)8/h11-19,22-27H,20-21H2,1-10H3
• InChIKey: KAVYGWNZGIKJGZ-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	11.56
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 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 164931370) is 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cccc(N2c3cc(C)ccc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)c1.

What is the InChIKey of 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is KAVYGWNZGIKJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49BN2S/c1-28-12-11-13-33(22-28)49-38-23-29(2)14-19-37(38)48-42-39(49)24-30(3)25-40(42)50(32-17-15-31(16-18-32)45(4,5)6)43-34-26-35-36(27-41(34)51-44(43)48)47(9,10)21-20-46(35,7)8/h11-19,22-27H,20-21H2,1-10H3.

What are the key properties of 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 684.80 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 164931370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).