(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde

C28H29NO — CID 155448368

IUPAC(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde
SMILESCc1cc(C)c(N2/C(=C\C=O)C3(CCCCC3)c3c2ccc2ccccc32)c(C)c1
InChIInChI=1S/C28H29NO/c1-19-17-20(2)27(21(3)18-19)29-24-12-11-22-9-5-6-10-23(22)26(24)28(25(29)13-16-30)14-7-4-8-15-28/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3/b25-13-
InChIKeyVXVASDMXPGVKPJ-MXAYSNPKSA-N
MW395.55 g/mol
LogP7.20
Rot. Bonds2

About (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde

(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde (PubChem CID 155448368) has the molecular formula C28H29NO and a molecular weight of 395.55 g/mol. Its IUPAC name is (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde
PubChem CID155448368
Molecular FormulaC28H29NO
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde
SMILESCc1cc(C)c(N2/C(=C\C=O)C3(CCCCC3)c3c2ccc2ccccc32)c(C)c1
InChIInChI=1S/C28H29NO/c1-19-17-20(2)27(21(3)18-19)29-24-12-11-22-9-5-6-10-23(22)26(24)28(25(29)13-16-30)14-7-4-8-15-28/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3/b25-13-
InChIKeyVXVASDMXPGVKPJ-MXAYSNPKSA-N
XLogP7.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde?
The IUPAC name of (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde (CID 155448368) is (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde.
What is the SMILES notation for (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde?
The canonical SMILES for (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde is Cc1cc(C)c(N2/C(=C\C=O)C3(CCCCC3)c3c2ccc2ccccc32)c(C)c1.
What is the InChIKey of (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde?
The InChIKey is VXVASDMXPGVKPJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H29NO/c1-19-17-20(2)27(21(3)18-19)29-24-12-11-22-9-5-6-10-23(22)26(24)28(25(29)13-16-30)14-7-4-8-15-28/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3/b25-13-.
What are the key properties of (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde?
(2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde has a molecular weight of 395.55 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(2,4,6-trimethylphenyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]acetaldehyde is sourced from PubChem (CID 155448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).