2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid

C37H30N2O2 — CID 90403851

IUPAC2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid
SMILESCCc1c(C=C(C#N)C(=O)O)ccc2c1C(C)(C)c1cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C37H30N2O2/c1-4-31-26(20-27(23-38)36(40)41)15-18-33-32-19-17-30(22-34(32)37(2,3)35(31)33)39(28-12-6-5-7-13-28)29-16-14-24-10-8-9-11-25(24)21-29/h5-22H,4H2,1-3H3,(H,40,41)
InChIKeyCCVKBMDYKUKZAK-UHFFFAOYSA-N
MW534.66 g/mol
LogP9.17
Rot. Bonds6

About 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid

2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid (PubChem CID 90403851) has the molecular formula C37H30N2O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid
PubChem CID90403851
Molecular FormulaC37H30N2O2
Molecular Weight534.66 g/mol
Exact Mass534.23
IUPAC Name2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid
SMILESCCc1c(C=C(C#N)C(=O)O)ccc2c1C(C)(C)c1cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C37H30N2O2/c1-4-31-26(20-27(23-38)36(40)41)15-18-33-32-19-17-30(22-34(32)37(2,3)35(31)33)39(28-12-6-5-7-13-28)29-16-14-24-10-8-9-11-25(24)21-29/h5-22H,4H2,1-3H3,(H,40,41)
InChIKeyCCVKBMDYKUKZAK-UHFFFAOYSA-N
XLogP9.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid
CID 90457432
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
6,6-dimethyl-3-N,8-N-dinaphthalen-2-yl-3-N,8-N-diphenylindeno[2,1-g]quinoline-3,8-diamine
CID 70882539
9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)-N-phenyl-N-(6-phenylnaphthalen-2-yl)fluoren-2-amine
CID 118500358
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
3,3,19,19-tetramethyl-16-N-naphthalen-2-yl-6-N,6-N,16-N-triphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;3,3,19,19-tetramethyl-16-N-phenanthren-2-yl-6-N,6-N,16-N-triphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 160529658
12,12-dimethyl-N-naphthalen-2-yl-N-phenylfluoreno[1,2-b][1]benzothiol-2-amine
CID 146491208
9-methyl-9-[9-methyl-2-(N-naphthalen-2-ylanilino)fluoren-9-yl]-N-naphthalen-2-yl-N-phenylfluoren-2-amine
CID 134432391

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid (CID 90403851) is 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid is CCc1c(C=C(C#N)C(=O)O)ccc2c1C(C)(C)c1cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc1-2.
What is the InChIKey of 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid?
The InChIKey is CCVKBMDYKUKZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O2/c1-4-31-26(20-27(23-38)36(40)41)15-18-33-32-19-17-30(22-34(32)37(2,3)35(31)33)39(28-12-6-5-7-13-28)29-16-14-24-10-8-9-11-25(24)21-29/h5-22H,4H2,1-3H3,(H,40,41).
What are the key properties of 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid?
2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid has a molecular weight of 534.66 g/mol, XLogP of 9.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid is sourced from PubChem (CID 90403851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).