5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione

C42H26N2O4S2 — CID 135345713

IUPAC5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione
SMILESO=c1c(-c2cccs2)c2c3cc(OCc4ccccc4)ccc3n3c(=O)c(-c4cccs4)c4c5cc(OCc6ccccc6)ccc5n1c4c23
InChIInChI=1S/C42H26N2O4S2/c45-41-37(33-13-7-19-49-33)35-29-21-27(47-23-25-9-3-1-4-10-25)15-17-31(29)43-39(35)40-36(38(42(43)46)34-14-8-20-50-34)30-22-28(16-18-32(30)44(40)41)48-24-26-11-5-2-6-12-26/h1-22H,23-24H2
InChIKeyPUDMIIKVCFGMDQ-UHFFFAOYSA-N
MW686.81 g/mol
LogP9.86
Rot. Bonds8

About 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione

5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione (PubChem CID 135345713) has the molecular formula C42H26N2O4S2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione.

Molecular Properties

Compound Name5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione
PubChem CID135345713
Molecular FormulaC42H26N2O4S2
Molecular Weight686.81 g/mol
Exact Mass686.13
IUPAC Name5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione
SMILESO=c1c(-c2cccs2)c2c3cc(OCc4ccccc4)ccc3n3c(=O)c(-c4cccs4)c4c5cc(OCc6ccccc6)ccc5n1c4c23
InChIInChI=1S/C42H26N2O4S2/c45-41-37(33-13-7-19-49-33)35-29-21-27(47-23-25-9-3-1-4-10-25)15-17-31(29)43-39(35)40-36(38(42(43)46)34-14-8-20-50-34)30-22-28(16-18-32(30)44(40)41)48-24-26-11-5-2-6-12-26/h1-22H,23-24H2
InChIKeyPUDMIIKVCFGMDQ-UHFFFAOYSA-N
XLogP9.86
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione with MolForge

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Related Compounds

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5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
CID 8016654
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3-(5-methyl-1,3-thiazol-4-yl)-6-(phenylmethoxymethoxy)-2-thiophen-2-ylinden-1-one
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1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
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2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
CID 67250148
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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione?
The IUPAC name of 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione (CID 135345713) is 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione.
What is the SMILES notation for 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione?
The canonical SMILES for 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione is O=c1c(-c2cccs2)c2c3cc(OCc4ccccc4)ccc3n3c(=O)c(-c4cccs4)c4c5cc(OCc6ccccc6)ccc5n1c4c23.
What is the InChIKey of 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione?
The InChIKey is PUDMIIKVCFGMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O4S2/c45-41-37(33-13-7-19-49-33)35-29-21-27(47-23-25-9-3-1-4-10-25)15-17-31(29)43-39(35)40-36(38(42(43)46)34-14-8-20-50-34)30-22-28(16-18-32(30)44(40)41)48-24-26-11-5-2-6-12-26/h1-22H,23-24H2.
What are the key properties of 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione?
5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione has a molecular weight of 686.81 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(phenylmethoxy)-9,19-dithiophen-2-yl-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2(7),3,5,8,12(17),13,15,18,21-nonaene-10,20-dione is sourced from PubChem (CID 135345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).