5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione

C38H21F2NO2 — CID 166733033

IUPAC5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc-3c24)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C38H21F2NO2/c39-33-20-30-31(21-34(33)40)38(43)32(37(30)42)19-22-14-15-25-27-16-17-35(28-13-7-12-26(36(27)28)29(25)18-22)41(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-21H
InChIKeyIGCDKJKWQULHCM-UHFFFAOYSA-N
MW561.59 g/mol
LogP9.70
Rot. Bonds4

About 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione

5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione (PubChem CID 166733033) has the molecular formula C38H21F2NO2 and a molecular weight of 561.59 g/mol. Its IUPAC name is 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione
PubChem CID166733033
Molecular FormulaC38H21F2NO2
Molecular Weight561.59 g/mol
Exact Mass561.15
IUPAC Name5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc-3c24)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C38H21F2NO2/c39-33-20-30-31(21-34(33)40)38(43)32(37(30)42)19-22-14-15-25-27-16-17-35(28-13-7-12-26(36(27)28)29(25)18-22)41(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-21H
InChIKeyIGCDKJKWQULHCM-UHFFFAOYSA-N
XLogP9.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
CID 22982112
(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile
CID 139447527
ethane;N-[4-[4-(N-fluoranthen-3-ylanilino)phenyl]phenyl]-N-phenylfluoranthen-3-amine
CID 91567047
N-(4-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoranthen-3-amine
CID 90896917
2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine
CID 90194191
2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
CID 20617859
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
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
N-[4-[4-(N-fluoranthen-3-yl-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)fluoranthen-3-amine
CID 58903856
2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500744
N-[9,9-dimethyl-7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-yl]-N-(3-methylphenyl)fluoranthen-3-amine
CID 89067725

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione (CID 166733033) is 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccccc5)ccc-3c24)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione?
The InChIKey is IGCDKJKWQULHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21F2NO2/c39-33-20-30-31(21-34(33)40)38(43)32(37(30)42)19-22-14-15-25-27-16-17-35(28-13-7-12-26(36(27)28)29(25)18-22)41(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-21H.
What are the key properties of 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione?
5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione has a molecular weight of 561.59 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 166733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).