4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline

C56H64N2Si2 — CID 102335535

IUPAC4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline
SMILESCC(C)[Si](C#CC(=C=C=C(C#CC(=C=C=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(N)cc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1)(C(C)C)C(C)C
InChIInChI=1S/C56H64N2Si2/c1-41(2)59(42(3)4,43(5)6)39-37-53(51-29-33-55(57)34-30-51)27-25-49(47-19-15-13-16-20-47)23-24-50(48-21-17-14-18-22-48)26-28-54(52-31-35-56(58)36-32-52)38-40-60(44(7)8,45(9)10)46(11)12/h13-22,29-36,41-46H,57-58H2,1-12H3/b53-49-,54-50-
InChIKeyCXVORXUVYBFUOA-MOLKATJNSA-N
MW821.31 g/mol
LogP14.44
Rot. Bonds10

About 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline

4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline (PubChem CID 102335535) has the molecular formula C56H64N2Si2 and a molecular weight of 821.31 g/mol. Its IUPAC name is 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline.

Molecular Properties

Compound Name4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline
PubChem CID102335535
Molecular FormulaC56H64N2Si2
Molecular Weight821.31 g/mol
Exact Mass820.46
IUPAC Name4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline
SMILESCC(C)[Si](C#CC(=C=C=C(C#CC(=C=C=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(N)cc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1)(C(C)C)C(C)C
InChIInChI=1S/C56H64N2Si2/c1-41(2)59(42(3)4,43(5)6)39-37-53(51-29-33-55(57)34-30-51)27-25-49(47-19-15-13-16-20-47)23-24-50(48-21-17-14-18-22-48)26-28-54(52-31-35-56(58)36-32-52)38-40-60(44(7)8,45(9)10)46(11)12/h13-22,29-36,41-46H,57-58H2,1-12H3/b53-49-,54-50-
InChIKeyCXVORXUVYBFUOA-MOLKATJNSA-N
XLogP14.44
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.31
LogP ≤ 514.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline?
The IUPAC name of 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline (CID 102335535) is 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline.
What is the SMILES notation for 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline?
The canonical SMILES for 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline is CC(C)[Si](C#CC(=C=C=C(C#CC(=C=C=C(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(N)cc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1)(C(C)C)C(C)C.
What is the InChIKey of 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline?
The InChIKey is CXVORXUVYBFUOA-MOLKATJNSA-N. The full InChI is InChI=1S/C56H64N2Si2/c1-41(2)59(42(3)4,43(5)6)39-37-53(51-29-33-55(57)34-30-51)27-25-49(47-19-15-13-16-20-47)23-24-50(48-21-17-14-18-22-48)26-28-54(52-31-35-56(58)36-32-52)38-40-60(44(7)8,45(9)10)46(11)12/h13-22,29-36,41-46H,57-58H2,1-12H3/b53-49-,54-50-.
What are the key properties of 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline?
4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline has a molecular weight of 821.31 g/mol, XLogP of 14.44, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-aminophenyl)-6,9-diphenyl-1,14-bis[tri(propan-2-yl)silyl]tetradeca-3,4,5,9,10,11-hexaen-1,7,13-triyn-3-yl]aniline is sourced from PubChem (CID 102335535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).