N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine

C48H33NO2S — CID 138657528

IUPACN-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4sc(-c5ccccc5)c5c4OCCO5)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C48H33NO2S/c1-3-11-32(12-4-1)33-19-23-36(24-20-33)49(38-27-28-43-41-17-8-7-15-39(41)40-16-9-10-18-42(40)44(43)31-38)37-25-21-35(22-26-37)48-46-45(50-29-30-51-46)47(52-48)34-13-5-2-6-14-34/h1-28,31H,29-30H2
InChIKeyYHSVBJKVUSZCLZ-UHFFFAOYSA-N
MW687.86 g/mol
LogP13.45
Rot. Bonds6

About N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine

N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine (PubChem CID 138657528) has the molecular formula C48H33NO2S and a molecular weight of 687.86 g/mol. Its IUPAC name is N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine.

Molecular Properties

Compound NameN-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
PubChem CID138657528
Molecular FormulaC48H33NO2S
Molecular Weight687.86 g/mol
Exact Mass687.22
IUPAC NameN-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4sc(-c5ccccc5)c5c4OCCO5)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C48H33NO2S/c1-3-11-32(12-4-1)33-19-23-36(24-20-33)49(38-27-28-43-41-17-8-7-15-39(41)40-16-9-10-18-42(40)44(43)31-38)37-25-21-35(22-26-37)48-46-45(50-29-30-51-46)47(52-48)34-13-5-2-6-14-34/h1-28,31H,29-30H2
InChIKeyYHSVBJKVUSZCLZ-UHFFFAOYSA-N
XLogP13.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 138657740
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-diphenylaniline
CID 118066965
5-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-7-carbaldehyde
CID 102200809
7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
5-N,18-N-diphenyl-5-N,18-N-bis[4-(3-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010766
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-amine
CID 130465151
N-phenanthren-2-yl-N-(4-phenylphenyl)chrysen-3-amine
CID 170135801
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine?
The IUPAC name of N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine (CID 138657528) is N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine.
What is the SMILES notation for N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine?
The canonical SMILES for N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4sc(-c5ccccc5)c5c4OCCO5)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine?
The InChIKey is YHSVBJKVUSZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NO2S/c1-3-11-32(12-4-1)33-19-23-36(24-20-33)49(38-27-28-43-41-17-8-7-15-39(41)40-16-9-10-18-42(40)44(43)31-38)37-25-21-35(22-26-37)48-46-45(50-29-30-51-46)47(52-48)34-13-5-2-6-14-34/h1-28,31H,29-30H2.
What are the key properties of N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine?
N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine has a molecular weight of 687.86 g/mol, XLogP of 13.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine is sourced from PubChem (CID 138657528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).