(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile

C30H34N2O2 — CID 90986424

IUPAC(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile
SMILESCC1=C/C(=C(\C)C#N)C=C(C=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)O1
InChIInChI=1S/C30H34N2O2/c1-18-12-22(15-23-14-21(19(2)17-31)13-20(3)33-23)34-28-24(18)16-25-27-26(28)30(6,7)9-11-32(27)10-8-29(25,4)5/h12-16H,8-11H2,1-7H3/b21-19-,22-15?
InChIKeyXGKHUKXLZAIUOO-KKHRHFEPSA-N
MW454.61 g/mol
LogP7.19
Rot. Bonds1

About (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile

(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile (PubChem CID 90986424) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile.

Molecular Properties

Compound Name(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile
PubChem CID90986424
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile
SMILESCC1=C/C(=C(\C)C#N)C=C(C=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)O1
InChIInChI=1S/C30H34N2O2/c1-18-12-22(15-23-14-21(19(2)17-31)13-20(3)33-23)34-28-24(18)16-25-27-26(28)30(6,7)9-11-32(27)10-8-29(25,4)5/h12-16H,8-11H2,1-7H3/b21-19-,22-15?
InChIKeyXGKHUKXLZAIUOO-KKHRHFEPSA-N
XLogP7.19
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile?
The IUPAC name of (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile (CID 90986424) is (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile?
The canonical SMILES for (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile is CC1=C/C(=C(\C)C#N)C=C(C=C2C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)O1.
What is the InChIKey of (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile?
The InChIKey is XGKHUKXLZAIUOO-KKHRHFEPSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-18-12-22(15-23-14-21(19(2)17-31)13-20(3)33-23)34-28-24(18)16-25-27-26(28)30(6,7)9-11-32(27)10-8-29(25,4)5/h12-16H,8-11H2,1-7H3/b21-19-,22-15?.
What are the key properties of (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile?
(2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile has a molecular weight of 454.61 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-methyl-6-[(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile is sourced from PubChem (CID 90986424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).