N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine

C39H24N2OS — CID 171747591

IUPACN-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1nc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)cc3)sc1c1c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C39H24N2OS/c1-2-10-26(11-3-1)41(28-22-23-32-31-14-8-9-17-35(31)42-36(32)24-28)27-20-18-25(19-21-27)39-40-37-33-15-6-4-12-29(33)30-13-5-7-16-34(30)38(37)43-39/h1-24H/i4D,5D,6D,7D,12D,13D,15D,16D
InChIKeyUEESYPWAJMPSOG-NRDWQMOXSA-N
MW576.75 g/mol
LogP11.64
Rot. Bonds4

About N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine

N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine (PubChem CID 171747591) has the molecular formula C39H24N2OS and a molecular weight of 576.75 g/mol. Its IUPAC name is N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine.

Molecular Properties

Compound NameN-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine
PubChem CID171747591
Molecular FormulaC39H24N2OS
Molecular Weight576.75 g/mol
Exact Mass576.21
IUPAC NameN-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1nc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)cc3)sc1c1c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C39H24N2OS/c1-2-10-26(11-3-1)41(28-22-23-32-31-14-8-9-17-35(31)42-36(32)24-28)27-20-18-25(19-21-27)39-40-37-33-15-6-4-12-29(33)30-13-5-7-16-34(30)38(37)43-39/h1-24H/i4D,5D,6D,7D,12D,13D,15D,16D
InChIKeyUEESYPWAJMPSOG-NRDWQMOXSA-N
XLogP11.64
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 511.64
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

N-dibenzofuran-3-yl-7-[4-[6-[4-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenanthro[9,10-d][1,3]thiazol-2-yl]phenyl]-N-[4-(2-phenylphenanthro[10,9-d][1,3]thiazol-6-yl)phenyl]dibenzofuran-3-amine
CID 163891092
N-phenyl-N-[4-(6-phenylphenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]dibenzofuran-2-amine
CID 171747668
2-[3-(N-dibenzofuran-2-ylanilino)phenyl]-N-phenyl-N-(4-phenylphenyl)phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747492
3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline
CID 171747596
N,N-di(dibenzofuran-3-yl)-2-phenylnaphtho[1,2-g][1,3]benzothiazol-11-amine
CID 174294595
4-[4,7-bis(4-dibenzofuran-2-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425802
N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-10-yl)phenyl]dibenzofuran-3-amine
CID 171455958
N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 163587256
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 167086989
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425766
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-5-amine
CID 167125064

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine?
The IUPAC name of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine (CID 171747591) is N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine.
What is the SMILES notation for N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine?
The canonical SMILES for N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1nc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)cc3)sc1c1c([2H])c([2H])c([2H])c([2H])c12.
What is the InChIKey of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine?
The InChIKey is UEESYPWAJMPSOG-NRDWQMOXSA-N. The full InChI is InChI=1S/C39H24N2OS/c1-2-10-26(11-3-1)41(28-22-23-32-31-14-8-9-17-35(31)42-36(32)24-28)27-20-18-25(19-21-27)39-40-37-33-15-6-4-12-29(33)30-13-5-7-16-34(30)38(37)43-39/h1-24H/i4D,5D,6D,7D,12D,13D,15D,16D.
What are the key properties of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine?
N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine has a molecular weight of 576.75 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]-N-phenyldibenzofuran-3-amine is sourced from PubChem (CID 171747591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).