2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C41H40N6O — CID 102085393

IUPAC2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2cc([nH]c2/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C41H40N6O/c1-38(2)27-20-35(44-28(27)19-26-36(23(21-42)22-43)24-11-9-10-12-25(24)37(26)48)41(7,8)34-18-17-33(47-34)40(5,6)32-16-15-31(46-32)39(3,4)30-14-13-29(38)45-30/h9-20,44-47H,1-8H3/b26-19-
InChIKeyREUOPMATJTVSJH-XHPQRKPJSA-N
MW632.81 g/mol
LogP8.70
Rot. Bonds1

About 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 102085393) has the molecular formula C41H40N6O and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID102085393
Molecular FormulaC41H40N6O
Molecular Weight632.81 g/mol
Exact Mass632.33
IUPAC Name2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2cc([nH]c2/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C41H40N6O/c1-38(2)27-20-35(44-28(27)19-26-36(23(21-42)22-43)24-11-9-10-12-25(24)37(26)48)41(7,8)34-18-17-33(47-34)40(5,6)32-16-15-31(46-32)39(3,4)30-14-13-29(38)45-30/h9-20,44-47H,1-8H3/b26-19-
InChIKeyREUOPMATJTVSJH-XHPQRKPJSA-N
XLogP8.70
TPSA127.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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CID 164759848

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 102085393) is 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2cc([nH]c2/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is REUOPMATJTVSJH-XHPQRKPJSA-N. The full InChI is InChI=1S/C41H40N6O/c1-38(2)27-20-35(44-28(27)19-26-36(23(21-42)22-43)24-11-9-10-12-25(24)37(26)48)41(7,8)34-18-17-33(47-34)40(5,6)32-16-15-31(46-32)39(3,4)30-14-13-29(38)45-30/h9-20,44-47H,1-8H3/b26-19-.
What are the key properties of 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 632.81 g/mol, XLogP of 8.70, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 102085393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).