2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C36H24N4O2 — CID 168736185

IUPAC2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2Cc1ccc2ccccc2c1
InChIInChI=1S/C36H24N4O2/c1-39-34(24-10-3-2-4-11-24)38-36-35(39)37-31(40(36)21-22-15-16-23-9-5-6-12-25(23)17-22)20-30-32(41)28-18-26-13-7-8-14-27(26)19-29(28)33(30)42/h2-20H,21H2,1H3
InChIKeyPOGCSMZBTAFPQP-UHFFFAOYSA-N
MW544.61 g/mol
LogP7.25
Rot. Bonds4

About 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736185) has the molecular formula C36H24N4O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168736185
Molecular FormulaC36H24N4O2
Molecular Weight544.61 g/mol
Exact Mass544.19
IUPAC Name2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2Cc1ccc2ccccc2c1
InChIInChI=1S/C36H24N4O2/c1-39-34(24-10-3-2-4-11-24)38-36-35(39)37-31(40(36)21-22-15-16-23-9-5-6-12-25(23)17-22)20-30-32(41)28-18-26-13-7-8-14-27(26)19-29(28)33(30)42/h2-20H,21H2,1H3
InChIKeyPOGCSMZBTAFPQP-UHFFFAOYSA-N
XLogP7.25
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736185) is 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is POGCSMZBTAFPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4O2/c1-39-34(24-10-3-2-4-11-24)38-36-35(39)37-31(40(36)21-22-15-16-23-9-5-6-12-25(23)17-22)20-30-32(41)28-18-26-13-7-8-14-27(26)19-29(28)33(30)42/h2-20H,21H2,1H3.
What are the key properties of 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 544.61 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).