2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

C55H46N4O2 — CID 89279327

IUPAC2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCOc1c(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3c4ccccc4c(-n4c5ccccc5c5ccccc54)c4ccccc34)O2)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C55H46N4O2/c1-54(2)26-28-58-29-27-55(3,4)50-52(58)47(54)32-35(53(50)60-5)22-23-38-30-36(37(33-56)34-57)31-39(61-38)24-25-42-40-14-6-8-18-45(40)51(46-19-9-7-15-41(42)46)59-48-20-12-10-16-43(48)44-17-11-13-21-49(44)59/h6-25,30-32H,26-29H2,1-5H3/b23-22+,25-24+
InChIKeyNIXZMABCPSZCBY-VTJHEJDCSA-N
MW795.00 g/mol
LogP13.14
Rot. Bonds6

About 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 89279327) has the molecular formula C55H46N4O2 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID89279327
Molecular FormulaC55H46N4O2
Molecular Weight795.00 g/mol
Exact Mass794.36
IUPAC Name2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCOc1c(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3c4ccccc4c(-n4c5ccccc5c5ccccc54)c4ccccc34)O2)cc2c3c1C(C)(C)CCN3CCC2(C)C
InChIInChI=1S/C55H46N4O2/c1-54(2)26-28-58-29-27-55(3,4)50-52(58)47(54)32-35(53(50)60-5)22-23-38-30-36(37(33-56)34-57)31-39(61-38)24-25-42-40-14-6-8-18-45(40)51(46-19-9-7-15-41(42)46)59-48-20-12-10-16-43(48)44-17-11-13-21-49(44)59/h6-25,30-32H,26-29H2,1-5H3/b23-22+,25-24+
InChIKeyNIXZMABCPSZCBY-VTJHEJDCSA-N
XLogP13.14
TPSA74.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 89279327) is 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is COc1c(/C=C/C2=CC(=C(C#N)C#N)C=C(/C=C/c3c4ccccc4c(-n4c5ccccc5c5ccccc54)c4ccccc34)O2)cc2c3c1C(C)(C)CCN3CCC2(C)C.
What is the InChIKey of 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is NIXZMABCPSZCBY-VTJHEJDCSA-N. The full InChI is InChI=1S/C55H46N4O2/c1-54(2)26-28-58-29-27-55(3,4)50-52(58)47(54)32-35(53(50)60-5)22-23-38-30-36(37(33-56)34-57)31-39(61-38)24-25-42-40-14-6-8-18-45(40)51(46-19-9-7-15-41(42)46)59-48-20-12-10-16-43(48)44-17-11-13-21-49(44)59/h6-25,30-32H,26-29H2,1-5H3/b23-22+,25-24+.
What are the key properties of 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 795.00 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(10-carbazol-9-ylanthracen-9-yl)ethenyl]-6-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 89279327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).