(2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one

C44H48N6O — CID 75466485

IUPAC(2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C\c2ccc(-n3nncc3C34CC5CC(CC(C5)C3)C4)cc2)CCC/C1=C\c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C44H48N6O/c51-42-36(18-28-4-8-38(9-5-28)49-40(26-45-47-49)43-20-30-12-31(21-43)14-32(13-30)22-43)2-1-3-37(42)19-29-6-10-39(11-7-29)50-41(27-46-48-50)44-23-33-15-34(24-44)17-35(16-33)25-44/h4-11,18-19,26-27,30-35H,1-3,12-17,20-25H2/b36-18-,37-19+
InChIKeyKOKOVKGMNZMUAH-SHMBRFTLSA-N
MW676.91 g/mol
LogP9.00
Rot. Bonds6

About (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one

(2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one (PubChem CID 75466485) has the molecular formula C44H48N6O and a molecular weight of 676.91 g/mol. Its IUPAC name is (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one
PubChem CID75466485
Molecular FormulaC44H48N6O
Molecular Weight676.91 g/mol
Exact Mass676.39
IUPAC Name(2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C\c2ccc(-n3nncc3C34CC5CC(CC(C5)C3)C4)cc2)CCC/C1=C\c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C44H48N6O/c51-42-36(18-28-4-8-38(9-5-28)49-40(26-45-47-49)43-20-30-12-31(21-43)14-32(13-30)22-43)2-1-3-37(42)19-29-6-10-39(11-7-29)50-41(27-46-48-50)44-23-33-15-34(24-44)17-35(16-33)25-44/h4-11,18-19,26-27,30-35H,1-3,12-17,20-25H2/b36-18-,37-19+
InChIKeyKOKOVKGMNZMUAH-SHMBRFTLSA-N
XLogP9.00
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one (CID 75466485) is (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one is O=C1/C(=C\c2ccc(-n3nncc3C34CC5CC(CC(C5)C3)C4)cc2)CCC/C1=C\c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one?
The InChIKey is KOKOVKGMNZMUAH-SHMBRFTLSA-N. The full InChI is InChI=1S/C44H48N6O/c51-42-36(18-28-4-8-38(9-5-28)49-40(26-45-47-49)43-20-30-12-31(21-43)14-32(13-30)22-43)2-1-3-37(42)19-29-6-10-39(11-7-29)50-41(27-46-48-50)44-23-33-15-34(24-44)17-35(16-33)25-44/h4-11,18-19,26-27,30-35H,1-3,12-17,20-25H2/b36-18-,37-19+.
What are the key properties of (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one?
(2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one has a molecular weight of 676.91 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2,6-bis[[4-[5-(1-adamantyl)triazol-1-yl]phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 75466485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).