(2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile

C47H42N4O2S — CID 59700476

IUPAC(2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C47H42N4O2S/c1-46(2)23-25-50-26-24-47(3,4)43-44(50)37(46)29-32(45(43)52-6)18-22-36-28-33(38(30-48)49-5)27-35(53-36)21-17-31-15-19-34(20-16-31)51-39-11-7-9-13-41(39)54-42-14-10-8-12-40(42)51/h7-22,27-29H,23-26H2,1-4,6H3/b21-17+,22-18+,38-33-
InChIKeyYDTWBLKIWRJLCU-CKGAUHMSSA-N
MW726.95 g/mol
LogP12.02
Rot. Bonds6

About (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile (PubChem CID 59700476) has the molecular formula C47H42N4O2S and a molecular weight of 726.95 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile
PubChem CID59700476
Molecular FormulaC47H42N4O2S
Molecular Weight726.95 g/mol
Exact Mass726.30
IUPAC Name(2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C47H42N4O2S/c1-46(2)23-25-50-26-24-47(3,4)43-44(50)37(46)29-32(45(43)52-6)18-22-36-28-33(38(30-48)49-5)27-35(53-36)21-17-31-15-19-34(20-16-31)51-39-11-7-9-13-41(39)54-42-14-10-8-12-40(42)51/h7-22,27-29H,23-26H2,1-4,6H3/b21-17+,22-18+,38-33-
InChIKeyYDTWBLKIWRJLCU-CKGAUHMSSA-N
XLogP12.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 512.02
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile (CID 59700476) is (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N3c4ccccc4Sc4ccccc43)cc2)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1.
What is the InChIKey of (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile?
The InChIKey is YDTWBLKIWRJLCU-CKGAUHMSSA-N. The full InChI is InChI=1S/C47H42N4O2S/c1-46(2)23-25-50-26-24-47(3,4)43-44(50)37(46)29-32(45(43)52-6)18-22-36-28-33(38(30-48)49-5)27-35(53-36)21-17-31-15-19-34(20-16-31)51-39-11-7-9-13-41(39)54-42-14-10-8-12-40(42)51/h7-22,27-29H,23-26H2,1-4,6H3/b21-17+,22-18+,38-33-.
What are the key properties of (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile has a molecular weight of 726.95 g/mol, XLogP of 12.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[2-[(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]-6-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).