N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine

C36H27Cl2NOS — CID 165170076

IUPACN-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(N(c3ccc4oc5ccccc5c4c3)c3csc4ccc(C(C)(C)C)cc34)c2)c([2H])c1[2H]
InChIInChI=1S/C36H27Cl2NOS/c1-36(2,3)24-13-16-34-28(19-24)31(21-41-34)39(25-14-15-33-27(20-25)26-11-7-8-12-32(26)40-33)30-18-23(17-29(37)35(30)38)22-9-5-4-6-10-22/h4-21H,1-3H3/i4D,5D,6D,9D,10D
InChIKeyPSFYIEMBCVEEKG-NPMXJOAUSA-N
MW597.62 g/mol
LogP12.54
Rot. Bonds4

About N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine

N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine (PubChem CID 165170076) has the molecular formula C36H27Cl2NOS and a molecular weight of 597.62 g/mol. Its IUPAC name is N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
PubChem CID165170076
Molecular FormulaC36H27Cl2NOS
Molecular Weight597.62 g/mol
Exact Mass596.15
IUPAC NameN-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(N(c3ccc4oc5ccccc5c4c3)c3csc4ccc(C(C)(C)C)cc34)c2)c([2H])c1[2H]
InChIInChI=1S/C36H27Cl2NOS/c1-36(2,3)24-13-16-34-28(19-24)31(21-41-34)39(25-14-15-33-27(20-25)26-11-7-8-12-32(26)40-33)30-18-23(17-29(37)35(30)38)22-9-5-4-6-10-22/h4-21H,1-3H3/i4D,5D,6D,9D,10D
InChIKeyPSFYIEMBCVEEKG-NPMXJOAUSA-N
XLogP12.54
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-[1-(3,6-ditert-butylcarbazol-9-yl)dibenzofuran-3-yl]-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 176626698
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-2-chloro-1-N-dibenzofuran-4-yl-5-methyl-1-N-(5,5,7,7,12,12,14,14-octamethylpentacen-2-yl)-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806227
9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 164841454
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine;4-dibenzofuran-2-yl-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-amine;4-dibenzofuran-2-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylnaphthalen-1-amine;4-dibenzofuran-2-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyldibenzofuran-2-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 158415656
N-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 177279179
3-N-[3,4-bis(4-tert-butylphenyl)phenyl]-1-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-chlorophenyl)-2-chloro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 176592932
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[5-tert-butyl-2-chloro-3-(5,10,17-tritert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-13-yl)phenyl]dibenzofuran-4-amine
CID 176813445
N-[3-(4-bromo-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 177279218
N-(4-tert-butylphenyl)-4-chloro-N-(3,5-diphenylphenyl)dibenzofuran-2-amine
CID 166084693
N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 165169747
2-(6-tert-butyl-11-dibenzofuran-2-yltriphenylen-2-yl)dibenzofuran
CID 144568487

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
The IUPAC name of 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) is N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine.
What is the SMILES notation for N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
The canonical SMILES for N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine is [2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(N(c3ccc4oc5ccccc5c4c3)c3csc4ccc(C(C)(C)C)cc34)c2)c([2H])c1[2H].
What is the InChIKey of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
The InChIKey is PSFYIEMBCVEEKG-NPMXJOAUSA-N. The full InChI is InChI=1S/C36H27Cl2NOS/c1-36(2,3)24-13-16-34-28(19-24)31(21-41-34)39(25-14-15-33-27(20-25)26-11-7-8-12-32(26)40-33)30-18-23(17-29(37)35(30)38)22-9-5-4-6-10-22/h4-21H,1-3H3/i4D,5D,6D,9D,10D.
What are the key properties of N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine has a molecular weight of 597.62 g/mol, XLogP of 12.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1-benzothiophen-3-yl)-N-[2,3-dichloro-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine is sourced from PubChem (CID 165170076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).