[2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine

C48H34N2 — CID 118552072

IUPAC[2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine
SMILES[H]/N=C(\C1=CC=CCC1)c1c(/N=C/c2cc(-c3cccc4ccccc34)cc(-c3c4ccccc4cc4ccccc34)c2)ccc2ccccc12
InChIInChI=1S/C48H34N2/c49-48(35-15-2-1-3-16-35)47-42-21-9-5-14-34(42)25-26-45(47)50-31-32-27-38(41-24-12-19-33-13-4-8-20-40(33)41)30-39(28-32)46-43-22-10-6-17-36(43)29-37-18-7-11-23-44(37)46/h1-2,4-15,17-31,49H,3,16H2/b49-48+,50-31+
InChIKeyIWUVWVDHRIIWSV-YBUOLBKUSA-N
MW638.81 g/mol
LogP13.03
Rot. Bonds6

About [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine

[2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine (PubChem CID 118552072) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine.

Molecular Properties

Compound Name[2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine
PubChem CID118552072
Molecular FormulaC48H34N2
Molecular Weight638.81 g/mol
Exact Mass638.27
IUPAC Name[2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine
SMILES[H]/N=C(\C1=CC=CCC1)c1c(/N=C/c2cc(-c3cccc4ccccc34)cc(-c3c4ccccc4cc4ccccc34)c2)ccc2ccccc12
InChIInChI=1S/C48H34N2/c49-48(35-15-2-1-3-16-35)47-42-21-9-5-14-34(42)25-26-45(47)50-31-32-27-38(41-24-12-19-33-13-4-8-20-40(33)41)30-39(28-32)46-43-22-10-6-17-36(43)29-37-18-7-11-23-44(37)46/h1-2,4-15,17-31,49H,3,16H2/b49-48+,50-31+
InChIKeyIWUVWVDHRIIWSV-YBUOLBKUSA-N
XLogP13.03
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine?
The IUPAC name of [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine (CID 118552072) is [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine.
What is the SMILES notation for [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine?
The canonical SMILES for [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine is [H]/N=C(\C1=CC=CCC1)c1c(/N=C/c2cc(-c3cccc4ccccc34)cc(-c3c4ccccc4cc4ccccc34)c2)ccc2ccccc12.
What is the InChIKey of [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine?
The InChIKey is IWUVWVDHRIIWSV-YBUOLBKUSA-N. The full InChI is InChI=1S/C48H34N2/c49-48(35-15-2-1-3-16-35)47-42-21-9-5-14-34(42)25-26-45(47)50-31-32-27-38(41-24-12-19-33-13-4-8-20-40(33)41)30-39(28-32)46-43-22-10-6-17-36(43)29-37-18-7-11-23-44(37)46/h1-2,4-15,17-31,49H,3,16H2/b49-48+,50-31+.
What are the key properties of [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine?
[2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine has a molecular weight of 638.81 g/mol, XLogP of 13.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-anthracen-9-yl-5-naphthalen-1-ylphenyl)methylideneamino]naphthalen-1-yl]-cyclohexa-1,3-dien-1-ylmethanimine is sourced from PubChem (CID 118552072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).