21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine

C77H84BN3S — CID 164931268

About 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine

21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine (PubChem CID 164931268) has the molecular formula C77H84BN3S and a molecular weight of 1094.42 g/mol. Its IUPAC name is 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine.

Molecular Properties

• Compound Name: 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine
• PubChem CID: 164931268
• Molecular Formula: C77H84BN3S
• Molecular Weight: 1094.42 g/mol
• Exact Mass: 1093.65
• IUPAC Name: 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine
• SMILES: CC(C)(C)c1cc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)C(C)(C)CCC6(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C77H84BN3S/c1-71(2,3)51-40-52(72(4,5)6)42-56(41-51)80-64-35-32-50(77(15,16)49-26-20-17-21-27-49)43-63(64)78-68-65(80)45-57(79(53-28-22-18-23-29-53)54-30-24-19-25-31-54)46-66(68)81(55-33-34-59-60(44-55)74(9,10)37-36-73(59,7)8)69-58-47-61-62(48-67(58)82-70(69)78)76(13,14)39-38-75(61,11)12/h17-35,40-48H,36-39H2,1-16H3
• InChIKey: VOHSODIHBSVKOW-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.42
LogP ≤ 5	20.07
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 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine?

The IUPAC name of 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine (CID 164931268) is 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine.

What is the SMILES notation for 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine?

The canonical SMILES for 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine is CC(C)(C)c1cc(N2c3ccc(C(C)(C)c4ccccc4)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)C(C)(C)CCC6(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine?

The InChIKey is VOHSODIHBSVKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H84BN3S/c1-71(2,3)51-40-52(72(4,5)6)42-56(41-51)80-64-35-32-50(77(15,16)49-26-20-17-21-27-49)43-63(64)78-68-65(80)45-57(79(53-28-22-18-23-29-53)54-30-24-19-25-31-54)46-66(68)81(55-33-34-59-60(44-55)74(9,10)37-36-73(59,7)8)69-58-47-61-62(48-67(58)82-70(69)78)76(13,14)39-38-75(61,11)12/h17-35,40-48H,36-39H2,1-16H3.

What are the key properties of 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine?

21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine has a molecular weight of 1094.42 g/mol, XLogP of 20.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3,5-ditert-butylphenyl)-7,7,10,10-tetramethyl-N,N-diphenyl-25-(2-phenylpropan-2-yl)-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-decaen-18-amine is sourced from PubChem (CID 164931268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).