methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate

C29H15N3O2S2 — CID 88864837

IUPACmethyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate
SMILESCOC(=O)C1(C#N)[C@H]2C=c3cc4c(cc3=C[C@H]2C1(C#N)C#N)sc1c2cc3ccccc3cc2sc41
InChIInChI=1S/C29H15N3O2S2/c1-34-27(33)29(14-32)22-9-17-7-20-24(11-18(17)8-21(22)28(29,12-30)13-31)36-25-19-6-15-4-2-3-5-16(15)10-23(19)35-26(20)25/h2-11,21-22H,1H3/t21-,22+,29?/m1/s1
InChIKeyIJUQYUZITIISLZ-QQRJRCLASA-N
MW501.59 g/mol
LogP4.96
Rot. Bonds1

About methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate

methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate (PubChem CID 88864837) has the molecular formula C29H15N3O2S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate
PubChem CID88864837
Molecular FormulaC29H15N3O2S2
Molecular Weight501.59 g/mol
Exact Mass501.06
IUPAC Namemethyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate
SMILESCOC(=O)C1(C#N)[C@H]2C=c3cc4c(cc3=C[C@H]2C1(C#N)C#N)sc1c2cc3ccccc3cc2sc41
InChIInChI=1S/C29H15N3O2S2/c1-34-27(33)29(14-32)22-9-17-7-20-24(11-18(17)8-21(22)28(29,12-30)13-31)36-25-19-6-15-4-2-3-5-16(15)10-23(19)35-26(20)25/h2-11,21-22H,1H3/t21-,22+,29?/m1/s1
InChIKeyIJUQYUZITIISLZ-QQRJRCLASA-N
XLogP4.96
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate?
The IUPAC name of methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate (CID 88864837) is methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate.
What is the SMILES notation for methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate?
The canonical SMILES for methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate is COC(=O)C1(C#N)[C@H]2C=c3cc4c(cc3=C[C@H]2C1(C#N)C#N)sc1c2cc3ccccc3cc2sc41.
What is the InChIKey of methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate?
The InChIKey is IJUQYUZITIISLZ-QQRJRCLASA-N. The full InChI is InChI=1S/C29H15N3O2S2/c1-34-27(33)29(14-32)22-9-17-7-20-24(11-18(17)8-21(22)28(29,12-30)13-31)36-25-19-6-15-4-2-3-5-16(15)10-23(19)35-26(20)25/h2-11,21-22H,1H3/t21-,22+,29?/m1/s1.
What are the key properties of methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate?
methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate is sourced from PubChem (CID 88864837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).