(1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile

C48H26N12Si — CID 139175475

IUPAC(1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
SMILESC=CC[Si](C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N)(C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N)C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C48H26N12Si/c1-2-15-61(40-34-28-9-3-4-10-29(28)35(40)44(18-51,19-52)43(34,16-49)17-50,41-36-30-11-5-6-12-31(30)37(41)46(22-55,23-56)45(36,20-53)21-54)42-38-32-13-7-8-14-33(32)39(42)48(26-59,27-60)47(38,24-57)25-58/h2-14,34-42H,1,15H2/t34-,35+,36-,37+,38-,39+,40?,41?,42?,61?
InChIKeyJLIZUNFUELSRBQ-XRUOYPNTSA-N
MW798.91 g/mol
LogP7.62
Rot. Bonds5

About (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile

(1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile (PubChem CID 139175475) has the molecular formula C48H26N12Si and a molecular weight of 798.91 g/mol. Its IUPAC name is (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile.

Molecular Properties

Compound Name(1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
PubChem CID139175475
Molecular FormulaC48H26N12Si
Molecular Weight798.91 g/mol
Exact Mass798.22
IUPAC Name(1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
SMILESC=CC[Si](C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N)(C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N)C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C48H26N12Si/c1-2-15-61(40-34-28-9-3-4-10-29(28)35(40)44(18-51,19-52)43(34,16-49)17-50,41-36-30-11-5-6-12-31(30)37(41)46(22-55,23-56)45(36,20-53)21-54)42-38-32-13-7-8-14-33(32)39(42)48(26-59,27-60)47(38,24-57)25-58/h2-14,34-42H,1,15H2/t34-,35+,36-,37+,38-,39+,40?,41?,42?,61?
InChIKeyJLIZUNFUELSRBQ-XRUOYPNTSA-N
XLogP7.62
TPSA285.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.91
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
The IUPAC name of (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile (CID 139175475) is (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile.
What is the SMILES notation for (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
The canonical SMILES for (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile is C=CC[Si](C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N)(C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N)C1[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
The InChIKey is JLIZUNFUELSRBQ-XRUOYPNTSA-N. The full InChI is InChI=1S/C48H26N12Si/c1-2-15-61(40-34-28-9-3-4-10-29(28)35(40)44(18-51,19-52)43(34,16-49)17-50,41-36-30-11-5-6-12-31(30)37(41)46(22-55,23-56)45(36,20-53)21-54)42-38-32-13-7-8-14-33(32)39(42)48(26-59,27-60)47(38,24-57)25-58/h2-14,34-42H,1,15H2/t34-,35+,36-,37+,38-,39+,40?,41?,42?,61?.
What are the key properties of (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile?
(1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile has a molecular weight of 798.91 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-11-[prop-2-enyl-bis[(1R,8S)-9,9,10,10-tetracyano-11-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]silyl]tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,9,10,10-tetracarbonitrile is sourced from PubChem (CID 139175475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).