2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C50H29NO2S2 — CID 51348839

IUPAC2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc3cc(N(c4ccc5cc6ccccc6cc5c4)c4cc5sc(-c6ccccc6)cc5s4)ccc3c2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C50H29NO2S2/c52-49-42-26-34-12-6-7-13-35(34)27-43(42)50(53)44(49)21-30-14-15-38-24-40(18-16-36(38)20-30)51(41-19-17-37-22-32-10-4-5-11-33(32)23-39(37)25-41)48-29-47-46(55-48)28-45(54-47)31-8-2-1-3-9-31/h1-29H
InChIKeyXKNNQRTVBNHPOD-UHFFFAOYSA-N
MW739.92 g/mol
LogP14.18
Rot. Bonds5

About 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 51348839) has the molecular formula C50H29NO2S2 and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID51348839
Molecular FormulaC50H29NO2S2
Molecular Weight739.92 g/mol
Exact Mass739.16
IUPAC Name2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc3cc(N(c4ccc5cc6ccccc6cc5c4)c4cc5sc(-c6ccccc6)cc5s4)ccc3c2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C50H29NO2S2/c52-49-42-26-34-12-6-7-13-35(34)27-43(42)50(53)44(49)21-30-14-15-38-24-40(18-16-36(38)20-30)51(41-19-17-37-22-32-10-4-5-11-33(32)23-39(37)25-41)48-29-47-46(55-48)28-45(54-47)31-8-2-1-3-9-31/h1-29H
InChIKeyXKNNQRTVBNHPOD-UHFFFAOYSA-N
XLogP14.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 514.18
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_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 58175017
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
2-[[6-(dinaphthalen-2-ylamino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(4-methyl-N-(4-phenylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(N-naphthalen-2-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 161266677
2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 58175046
2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170175022
4-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-N-phenylaniline;N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline;N,N-bis[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165048376
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
2-[[6-[bis[9,9-di(propan-2-yl)fluoren-2-yl]amino]naphthalen-2-yl]methylidene]indene-1,3-dione
CID 58175010
N-naphthalen-2-yl-N-phenyl-6-[(E)-2-[6-(5-phenylthiophen-2-yl)naphthalen-2-yl]ethenyl]naphthalen-2-amine
CID 59801134
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
3-[[4-(N-phenylanilino)phenyl]methylidene]benzo[g]chromene-2,4-dione
CID 72639477
10-[[7-(dinaphthalen-2-ylamino)triphenylen-2-yl]methylidene]anthracen-9-one
CID 155653986

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 51348839) is 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2ccc3cc(N(c4ccc5cc6ccccc6cc5c4)c4cc5sc(-c6ccccc6)cc5s4)ccc3c2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is XKNNQRTVBNHPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO2S2/c52-49-42-26-34-12-6-7-13-35(34)27-43(42)50(53)44(49)21-30-14-15-38-24-40(18-16-36(38)20-30)51(41-19-17-37-22-32-10-4-5-11-33(32)23-39(37)25-41)48-29-47-46(55-48)28-45(54-47)31-8-2-1-3-9-31/h1-29H.
What are the key properties of 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 739.92 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[anthracen-2-yl-(2-phenylthieno[3,2-b]thiophen-5-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 51348839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).