3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde

C32H21NO2 — CID 173476755

IUPAC3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2cc1C(=O)/C=C\c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C32H21NO2/c34-21-25-19-23-8-4-5-9-24(23)20-28(25)32(35)17-15-22-14-16-31-29(18-22)27-12-6-7-13-30(27)33(31)26-10-2-1-3-11-26/h1-21H/b17-15-
InChIKeyFYSMBRNNVYBOFF-ICFOKQHNSA-N
MW451.53 g/mol
LogP7.65
Rot. Bonds5

About 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde

3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde (PubChem CID 173476755) has the molecular formula C32H21NO2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde
PubChem CID173476755
Molecular FormulaC32H21NO2
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2cc1C(=O)/C=C\c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C32H21NO2/c34-21-25-19-23-8-4-5-9-24(23)20-28(25)32(35)17-15-22-14-16-31-29(18-22)27-12-6-7-13-30(27)33(31)26-10-2-1-3-11-26/h1-21H/b17-15-
InChIKeyFYSMBRNNVYBOFF-ICFOKQHNSA-N
XLogP7.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde?
The IUPAC name of 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde (CID 173476755) is 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde is O=Cc1cc2ccccc2cc1C(=O)/C=C\c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde?
The InChIKey is FYSMBRNNVYBOFF-ICFOKQHNSA-N. The full InChI is InChI=1S/C32H21NO2/c34-21-25-19-23-8-4-5-9-24(23)20-28(25)32(35)17-15-22-14-16-31-29(18-22)27-12-6-7-13-30(27)33(31)26-10-2-1-3-11-26/h1-21H/b17-15-.
What are the key properties of 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde?
3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde has a molecular weight of 451.53 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 173476755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).