(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile

C46H42N4O5 — CID 23385470

IUPAC(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C46H42N4O5/c1-45(2)14-18-50-19-15-46(3,4)38-40(50)36(45)25-32-22-29(44(52)55-42(32)38)11-13-34-24-30(37(26-47)48-5)23-33(53-34)12-10-28-21-31-20-27-8-6-16-49-17-7-9-35(39(27)49)41(31)54-43(28)51/h10-13,20-25H,6-9,14-19H2,1-4H3/b12-10+,13-11+,37-30+
InChIKeyZFRDPPONDXBRKS-GRZAWQCCSA-N
MW730.87 g/mol
LogP8.99
Rot. Bonds4

About (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile (PubChem CID 23385470) has the molecular formula C46H42N4O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile
PubChem CID23385470
Molecular FormulaC46H42N4O5
Molecular Weight730.87 g/mol
Exact Mass730.32
IUPAC Name(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C46H42N4O5/c1-45(2)14-18-50-19-15-46(3,4)38-40(50)36(45)25-32-22-29(44(52)55-42(32)38)11-13-34-24-30(37(26-47)48-5)23-33(53-34)12-10-28-21-31-20-27-8-6-16-49-17-7-9-35(39(27)49)41(31)54-43(28)51/h10-13,20-25H,6-9,14-19H2,1-4H3/b12-10+,13-11+,37-30+
InChIKeyZFRDPPONDXBRKS-GRZAWQCCSA-N
XLogP8.99
TPSA104.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile (CID 23385470) is (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.
What is the InChIKey of (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile?
The InChIKey is ZFRDPPONDXBRKS-GRZAWQCCSA-N. The full InChI is InChI=1S/C46H42N4O5/c1-45(2)14-18-50-19-15-46(3,4)38-40(50)36(45)25-32-22-29(44(52)55-42(32)38)11-13-34-24-30(37(26-47)48-5)23-33(53-34)12-10-28-21-31-20-27-8-6-16-49-17-7-9-35(39(27)49)41(31)54-43(28)51/h10-13,20-25H,6-9,14-19H2,1-4H3/b12-10+,13-11+,37-30+.
What are the key properties of (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile?
(2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile has a molecular weight of 730.87 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-[2-[(E)-2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]-6-[(E)-2-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 23385470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).