5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C90H64N6O2S2 — CID 101487773

IUPAC5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESCOc1cc2nc3c4cc(-c5ccc(-c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)s5)ccc4c4ccc(-c5ccc(-c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)s5)cc4c3nc2cc1OC
InChIInChI=1S/C90H64N6O2S2/c1-97-83-59-81-82(60-84(83)98-2)92-90-80-56-62(86-48-50-88(100-86)64-53-75(95(69-35-19-7-20-36-69)70-37-21-8-22-38-70)58-76(54-64)96(71-39-23-9-24-40-71)72-41-25-10-26-42-72)44-46-78(80)77-45-43-61(55-79(77)89(90)91-81)85-47-49-87(99-85)63-51-73(93(65-27-11-3-12-28-65)66-29-13-4-14-30-66)57-74(52-63)94(67-31-15-5-16-32-67)68-33-17-6-18-34-68/h3-60H,1-2H3
InChIKeyFVEKRGCADSCAAK-UHFFFAOYSA-N
MW1325.68 g/mol
LogP25.78
Rot. Bonds18

About 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 101487773) has the molecular formula C90H64N6O2S2 and a molecular weight of 1325.68 g/mol. Its IUPAC name is 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
PubChem CID101487773
Molecular FormulaC90H64N6O2S2
Molecular Weight1325.68 g/mol
Exact Mass1324.45
IUPAC Name5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESCOc1cc2nc3c4cc(-c5ccc(-c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)s5)ccc4c4ccc(-c5ccc(-c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)s5)cc4c3nc2cc1OC
InChIInChI=1S/C90H64N6O2S2/c1-97-83-59-81-82(60-84(83)98-2)92-90-80-56-62(86-48-50-88(100-86)64-53-75(95(69-35-19-7-20-36-69)70-37-21-8-22-38-70)58-76(54-64)96(71-39-23-9-24-40-71)72-41-25-10-26-42-72)44-46-78(80)77-45-43-61(55-79(77)89(90)91-81)85-47-49-87(99-85)63-51-73(93(65-27-11-3-12-28-65)66-29-13-4-14-30-66)57-74(52-63)94(67-31-15-5-16-32-67)68-33-17-6-18-34-68/h3-60H,1-2H3
InChIKeyFVEKRGCADSCAAK-UHFFFAOYSA-N
XLogP25.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.68
LogP ≤ 525.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The IUPAC name of 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 101487773) is 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The canonical SMILES for 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is COc1cc2nc3c4cc(-c5ccc(-c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)s5)ccc4c4ccc(-c5ccc(-c6cc(N(c7ccccc7)c7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)s5)cc4c3nc2cc1OC.
What is the InChIKey of 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The InChIKey is FVEKRGCADSCAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H64N6O2S2/c1-97-83-59-81-82(60-84(83)98-2)92-90-80-56-62(86-48-50-88(100-86)64-53-75(95(69-35-19-7-20-36-69)70-37-21-8-22-38-70)58-76(54-64)96(71-39-23-9-24-40-71)72-41-25-10-26-42-72)44-46-78(80)77-45-43-61(55-79(77)89(90)91-81)85-47-49-87(99-85)63-51-73(93(65-27-11-3-12-28-65)66-29-13-4-14-30-66)57-74(52-63)94(67-31-15-5-16-32-67)68-33-17-6-18-34-68/h3-60H,1-2H3.
What are the key properties of 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 1325.68 g/mol, XLogP of 25.78, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 101487773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).