4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]

C50H42N4O4 — CID 102524901

IUPAC4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]
SMILESCOc1ccc(C2=NC3(N=C2c2ccc(OC)c(OC)c2)c2cc4ccc2CCc2ccc(cc2-c2nc(-c5ccccc5)c(-c5ccccc5)n23)CC4)cc1OC
InChIInChI=1S/C50H42N4O4/c1-55-41-25-23-37(29-43(41)57-3)45-46(38-24-26-42(56-2)44(30-38)58-4)53-50(52-45)40-28-32-16-15-31-17-19-33(21-22-34(40)20-18-32)39(27-31)49-51-47(35-11-7-5-8-12-35)48(54(49)50)36-13-9-6-10-14-36/h5-14,17-20,23-30H,15-16,21-22H2,1-4H3
InChIKeyJWUDTZIAZZTVLJ-UHFFFAOYSA-N
MW762.91 g/mol
LogP9.77
Rot. Bonds8

About 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]

4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole] (PubChem CID 102524901) has the molecular formula C50H42N4O4 and a molecular weight of 762.91 g/mol. Its IUPAC name is 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole].

Molecular Properties

Compound Name4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]
PubChem CID102524901
Molecular FormulaC50H42N4O4
Molecular Weight762.91 g/mol
Exact Mass762.32
IUPAC Name4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]
SMILESCOc1ccc(C2=NC3(N=C2c2ccc(OC)c(OC)c2)c2cc4ccc2CCc2ccc(cc2-c2nc(-c5ccccc5)c(-c5ccccc5)n23)CC4)cc1OC
InChIInChI=1S/C50H42N4O4/c1-55-41-25-23-37(29-43(41)57-3)45-46(38-24-26-42(56-2)44(30-38)58-4)53-50(52-45)40-28-32-16-15-31-17-19-33(21-22-34(40)20-18-32)39(27-31)49-51-47(35-11-7-5-8-12-35)48(54(49)50)36-13-9-6-10-14-36/h5-14,17-20,23-30H,15-16,21-22H2,1-4H3
InChIKeyJWUDTZIAZZTVLJ-UHFFFAOYSA-N
XLogP9.77
TPSA79.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]?
The IUPAC name of 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole] (CID 102524901) is 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole].
What is the SMILES notation for 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]?
The canonical SMILES for 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole] is COc1ccc(C2=NC3(N=C2c2ccc(OC)c(OC)c2)c2cc4ccc2CCc2ccc(cc2-c2nc(-c5ccccc5)c(-c5ccccc5)n23)CC4)cc1OC.
What is the InChIKey of 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]?
The InChIKey is JWUDTZIAZZTVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4O4/c1-55-41-25-23-37(29-43(41)57-3)45-46(38-24-26-42(56-2)44(30-38)58-4)53-50(52-45)40-28-32-16-15-31-17-19-33(21-22-34(40)20-18-32)39(27-31)49-51-47(35-11-7-5-8-12-35)48(54(49)50)36-13-9-6-10-14-36/h5-14,17-20,23-30H,15-16,21-22H2,1-4H3.
What are the key properties of 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]?
4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole] has a molecular weight of 762.91 g/mol, XLogP of 9.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole] is sourced from PubChem (CID 102524901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).