25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C61H67BN2S — CID 167373513

About 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167373513) has the molecular formula C61H67BN2S and a molecular weight of 871.10 g/mol. Its IUPAC name is 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 167373513
• Molecular Formula: C61H67BN2S
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.51
• IUPAC Name: 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: Cc1ccc(-c2ccc(C)cc2N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C61H67BN2S/c1-36-15-18-39(19-16-36)42-22-17-37(2)29-50(42)64-49-24-20-40(57(4,5)6)32-48(49)62-54-51(30-38(3)31-52(54)64)63(41-21-23-44-45(33-41)59(9,10)26-25-58(44,7)8)55-43-34-46-47(35-53(43)65-56(55)62)61(13,14)28-27-60(46,11)12/h15-24,29-35H,25-28H2,1-14H3
• InChIKey: LTXXFPVDKZICPE-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	15.57
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 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167373513) is 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 Cc1ccc(-c2ccc(C)cc2N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 LTXXFPVDKZICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67BN2S/c1-36-15-18-39(19-16-36)42-22-17-37(2)29-50(42)64-49-24-20-40(57(4,5)6)32-48(49)62-54-51(30-38(3)31-52(54)64)63(41-21-23-44-45(33-41)59(9,10)26-25-58(44,7)8)55-43-34-46-47(35-53(43)65-56(55)62)61(13,14)28-27-60(46,11)12/h15-24,29-35H,25-28H2,1-14H3.

What are the key properties of 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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?

25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 871.10 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-7,7,10,10,18-pentamethyl-21-[5-methyl-2-(4-methylphenyl)phenyl]-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).