N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine

C36H25Cl2NOS — CID 170654119

IUPACN-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(N(c3csc4ccc(-c5ccccc5)cc34)c3cccc4c(C)c(C)oc34)c2)c([2H])c1[2H]
InChIInChI=1S/C36H25Cl2NOS/c1-22-23(2)40-36-28(22)14-9-15-31(36)39(32-20-27(19-30(37)35(32)38)25-12-7-4-8-13-25)33-21-41-34-17-16-26(18-29(33)34)24-10-5-3-6-11-24/h3-21H,1-2H3/i4D,7D,8D,12D,13D
InChIKeyKGKBNSFZUSMQBO-KSJLTHBUSA-N
MW595.61 g/mol
LogP12.37
Rot. Bonds5

About N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine

N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine (PubChem CID 170654119) has the molecular formula C36H25Cl2NOS and a molecular weight of 595.61 g/mol. Its IUPAC name is N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine.

Molecular Properties

Compound NameN-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine
PubChem CID170654119
Molecular FormulaC36H25Cl2NOS
Molecular Weight595.61 g/mol
Exact Mass594.13
IUPAC NameN-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(N(c3csc4ccc(-c5ccccc5)cc34)c3cccc4c(C)c(C)oc34)c2)c([2H])c1[2H]
InChIInChI=1S/C36H25Cl2NOS/c1-22-23(2)40-36-28(22)14-9-15-31(36)39(32-20-27(19-30(37)35(32)38)25-12-7-4-8-13-25)33-21-41-34-17-16-26(18-29(33)34)24-10-5-3-6-11-24/h3-21H,1-2H3/i4D,7D,8D,12D,13D
InChIKeyKGKBNSFZUSMQBO-KSJLTHBUSA-N
XLogP12.37
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
CID 165170076
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164999063
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-6-phenyldibenzofuran-4-amine
CID 167396753
N-[4-(2-phenylphenyl)phenyl]-N-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 164744369
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
CID 168805460
N-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167397670
N,4-diphenyl-N-[4-[2-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]aniline;N,4-diphenyl-N-[4-[3-[3-[3-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]aniline;N-[4-[4-[3-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[4-[4-[4-(N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-N-phenylaniline
CID 158064872
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176593005
N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032595
2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
CID 161153309
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
4-(3-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 129086279

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine?
The IUPAC name of N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine (CID 170654119) is N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine.
What is the SMILES notation for N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine?
The canonical SMILES for N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine is [2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(N(c3csc4ccc(-c5ccccc5)cc34)c3cccc4c(C)c(C)oc34)c2)c([2H])c1[2H].
What is the InChIKey of N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine?
The InChIKey is KGKBNSFZUSMQBO-KSJLTHBUSA-N. The full InChI is InChI=1S/C36H25Cl2NOS/c1-22-23(2)40-36-28(22)14-9-15-31(36)39(32-20-27(19-30(37)35(32)38)25-12-7-4-8-13-25)33-21-41-34-17-16-26(18-29(33)34)24-10-5-3-6-11-24/h3-21H,1-2H3/i4D,7D,8D,12D,13D.
What are the key properties of N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine?
N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine has a molecular weight of 595.61 g/mol, XLogP of 12.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3-dimethyl-N-(5-phenyl-1-benzothiophen-3-yl)-1-benzofuran-7-amine is sourced from PubChem (CID 170654119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).