6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine

C40H25N5O2 — CID 164939355

IUPAC6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine
SMILES[2H]c1c(N(c2ccc(-c3nnco3)cc2)c2ccc(-c3nnco3)cc2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc5ccccc5cc4c3)c([2H])c2c1[2H]
InChIInChI=1S/C40H25N5O2/c1-2-4-29-21-35-22-31(5-7-33(35)19-28(29)3-1)30-6-8-34-23-38(18-13-32(34)20-30)45(36-14-9-26(10-15-36)39-43-41-24-46-39)37-16-11-27(12-17-37)40-44-42-25-47-40/h1-25H/i6D,8D,13D,18D,20D,23D
InChIKeySDVUVFFXJWXAES-UXOTVYTKSA-N
MW613.71 g/mol
LogP10.38
Rot. Bonds6

About 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine

6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine (PubChem CID 164939355) has the molecular formula C40H25N5O2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine.

Molecular Properties

Compound Name6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine
PubChem CID164939355
Molecular FormulaC40H25N5O2
Molecular Weight613.71 g/mol
Exact Mass613.24
IUPAC Name6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine
SMILES[2H]c1c(N(c2ccc(-c3nnco3)cc2)c2ccc(-c3nnco3)cc2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc5ccccc5cc4c3)c([2H])c2c1[2H]
InChIInChI=1S/C40H25N5O2/c1-2-4-29-21-35-22-31(5-7-33(35)19-28(29)3-1)30-6-8-34-23-38(18-13-32(34)20-30)45(36-14-9-26(10-15-36)39-43-41-24-46-39)37-16-11-27(12-17-37)40-44-42-25-47-40/h1-25H/i6D,8D,13D,18D,20D,23D
InChIKeySDVUVFFXJWXAES-UXOTVYTKSA-N
XLogP10.38
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[1,3,4,5,7,8-hexadeuterio-6-[6-(trifluoromethyl)naphthalen-2-yl]naphthalen-2-yl]-2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-6-amine
CID 164939348
N,N-bis(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-6-naphthalen-2-ylnaphthalen-2-amine;N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-amine;6-naphthalen-2-yl-N,N-bis(4-naphtho[2,3-f][1,3]benzoxazol-2-ylphenyl)naphthalen-2-amine
CID 167635971
2-bromo-1,3,4,5,7,8-hexadeuterio-6-naphthalen-2-ylnaphthalene
CID 164958779
2,3,4,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-5-naphthalen-2-yl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171452622
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171450984
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451569
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452869
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171452632
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 171452094
N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]tetracen-2-yl]aniline
CID 58900733
2,3,4,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-5-naphthalen-2-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452863
N,N-diphenyl-6-[6-[6-(N-phenylanilino)naphthalen-2-yl]anthracen-2-yl]naphthalen-2-amine
CID 58690845

Frequently Asked Questions

What is the IUPAC name of 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine?
The IUPAC name of 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine (CID 164939355) is 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine.
What is the SMILES notation for 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine?
The canonical SMILES for 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine is [2H]c1c(N(c2ccc(-c3nnco3)cc2)c2ccc(-c3nnco3)cc2)c([2H])c2c([2H])c([2H])c(-c3ccc4cc5ccccc5cc4c3)c([2H])c2c1[2H].
What is the InChIKey of 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine?
The InChIKey is SDVUVFFXJWXAES-UXOTVYTKSA-N. The full InChI is InChI=1S/C40H25N5O2/c1-2-4-29-21-35-22-31(5-7-33(35)19-28(29)3-1)30-6-8-34-23-38(18-13-32(34)20-30)45(36-14-9-26(10-15-36)39-43-41-24-46-39)37-16-11-27(12-17-37)40-44-42-25-47-40/h1-25H/i6D,8D,13D,18D,20D,23D.
What are the key properties of 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine?
6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine has a molecular weight of 613.71 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anthracen-2-yl-1,3,4,5,7,8-hexadeuterio-N,N-bis[4-(1,3,4-oxadiazol-2-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 164939355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).