2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione

C36H21N3O2 — CID 155653980

IUPAC2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc3ccc4c(N(c5ccncc5)c5ccncc5)ccc5ccc2c3c54)C(=O)c2ccccc21
InChIInChI=1S/C36H21N3O2/c40-35-28-3-1-2-4-29(28)36(41)31(35)21-24-6-5-22-8-11-30-32(12-9-23-7-10-27(24)33(22)34(23)30)39(25-13-17-37-18-14-25)26-15-19-38-20-16-26/h1-21H
InChIKeyAIYMKMWPEXFYCT-UHFFFAOYSA-N
MW527.58 g/mol
LogP8.31
Rot. Bonds4

About 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione

2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione (PubChem CID 155653980) has the molecular formula C36H21N3O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione
PubChem CID155653980
Molecular FormulaC36H21N3O2
Molecular Weight527.58 g/mol
Exact Mass527.16
IUPAC Name2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc3ccc4c(N(c5ccncc5)c5ccncc5)ccc5ccc2c3c54)C(=O)c2ccccc21
InChIInChI=1S/C36H21N3O2/c40-35-28-3-1-2-4-29(28)36(41)31(35)21-24-6-5-22-8-11-30-32(12-9-23-7-10-27(24)33(22)34(23)30)39(25-13-17-37-18-14-25)26-15-19-38-20-16-26/h1-21H
InChIKeyAIYMKMWPEXFYCT-UHFFFAOYSA-N
XLogP8.31
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
8-N,8-N,11-N,11-N-tetrapyridin-4-ylbenzo[a]phenazine-8,11-diamine
CID 58895005
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one
CID 102198962
5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione
CID 166733033
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
N,N-diphenyl-5-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaen-19-amine
CID 156512724
N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
CID 134167842
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione (CID 155653980) is 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc3ccc4c(N(c5ccncc5)c5ccncc5)ccc5ccc2c3c54)C(=O)c2ccccc21.
What is the InChIKey of 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione?
The InChIKey is AIYMKMWPEXFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O2/c40-35-28-3-1-2-4-29(28)36(41)31(35)21-24-6-5-22-8-11-30-32(12-9-23-7-10-27(24)33(22)34(23)30)39(25-13-17-37-18-14-25)26-15-19-38-20-16-26/h1-21H.
What are the key properties of 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione?
2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione has a molecular weight of 527.58 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dipyridin-4-ylamino)pyren-1-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 155653980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).