N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine

C38H25NS — CID 177117007

IUPACN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4sc5ccccc5c4c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C38H25NS/c1-2-8-26(9-3-1)27-16-18-30(19-17-27)39(32-21-23-38-36(25-32)35-12-6-7-13-37(35)40-38)31-20-22-34-29(24-31)15-14-28-10-4-5-11-33(28)34/h1-25H/i1D,2D,3D,8D,9D
InChIKeyQPVTWTIVFUCRPC-NWCULCSXSA-N
MW532.72 g/mol
LogP11.50
Rot. Bonds4

About N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine

N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine (PubChem CID 177117007) has the molecular formula C38H25NS and a molecular weight of 532.72 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
PubChem CID177117007
Molecular FormulaC38H25NS
Molecular Weight532.72 g/mol
Exact Mass532.20
IUPAC NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4sc5ccccc5c4c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C38H25NS/c1-2-8-26(9-3-1)27-16-18-30(19-17-27)39(32-21-23-38-36(25-32)35-12-6-7-13-37(35)40-38)31-20-22-34-29(24-31)15-14-28-10-4-5-11-33(28)34/h1-25H/i1D,2D,3D,8D,9D
InChIKeyQPVTWTIVFUCRPC-NWCULCSXSA-N
XLogP11.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-8-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,8-diamine
CID 157193783
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
7-N,7-N-dinaphthalen-2-yl-2-N-phenyl-2-N-[3-phenyl-5-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine;2-N-(2,3,4,5,6-pentadeuteriophenyl)-7-N-phenyl-7-N-(4-phenylphenyl)-2-N-[3-(N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine
CID 158389686
N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine
CID 130250436
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine?
The IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine (CID 177117007) is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine?
The canonical SMILES for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4sc5ccccc5c4c3)cc2)c([2H])c1[2H].
What is the InChIKey of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine?
The InChIKey is QPVTWTIVFUCRPC-NWCULCSXSA-N. The full InChI is InChI=1S/C38H25NS/c1-2-8-26(9-3-1)27-16-18-30(19-17-27)39(32-21-23-38-36(25-32)35-12-6-7-13-37(35)40-38)31-20-22-34-29(24-31)15-14-28-10-4-5-11-33(28)34/h1-25H/i1D,2D,3D,8D,9D.
What are the key properties of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine?
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine has a molecular weight of 532.72 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine is sourced from PubChem (CID 177117007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).