N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine

C45H40I2N2S2 — CID 137416431

IUPACN-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine
SMILESCCc1ccc(N(I)c2cccc3c2sc2c(C(C)C)ccc(-c4cc(N(I)c5cccc6c5sc5c(C(C)C)cccc56)ccc4C)c23)cc1
InChIInChI=1S/C45H40I2N2S2/c1-7-29-18-21-30(22-19-29)48(46)40-16-10-14-37-41-34(24-23-33(27(4)5)45(41)51-44(37)40)38-25-31(20-17-28(38)6)49(47)39-15-9-13-36-35-12-8-11-32(26(2)3)42(35)50-43(36)39/h8-27H,7H2,1-6H3
InChIKeyZSRZBZZNKYKUKM-UHFFFAOYSA-N
MW926.77 g/mol
LogP16.18
Rot. Bonds8

About N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine

N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine (PubChem CID 137416431) has the molecular formula C45H40I2N2S2 and a molecular weight of 926.77 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine
PubChem CID137416431
Molecular FormulaC45H40I2N2S2
Molecular Weight926.77 g/mol
Exact Mass926.07
IUPAC NameN-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine
SMILESCCc1ccc(N(I)c2cccc3c2sc2c(C(C)C)ccc(-c4cc(N(I)c5cccc6c5sc5c(C(C)C)cccc56)ccc4C)c23)cc1
InChIInChI=1S/C45H40I2N2S2/c1-7-29-18-21-30(22-19-29)48(46)40-16-10-14-37-41-34(24-23-33(27(4)5)45(41)51-44(37)40)38-25-31(20-17-28(38)6)49(47)39-15-9-13-36-35-12-8-11-32(26(2)3)42(35)50-43(36)39/h8-27H,7H2,1-6H3
InChIKeyZSRZBZZNKYKUKM-UHFFFAOYSA-N
XLogP16.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.77
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine with MolForge

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Related Compounds

N-(2-ethylphenyl)-N-methyl-6-propan-2-yldibenzothiophen-4-amine
CID 138651513
4-[(6-ethyldibenzothiophen-4-yl)-iodoamino]benzonitrile
CID 137417037
N,6-dimethyl-N-(2-propan-2-ylphenyl)dibenzothiophen-4-amine
CID 134528013
N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
CID 129118397
N-(4-cyclohexylphenyl)-N-iodo-6-methyldibenzothiophen-4-amine
CID 137415879
3-methyl-N-[4-methyl-3-(3-methyltriphenylen-2-yl)phenyl]-N-(4-trimethylsilylphenyl)-1-benzofuran-7-amine
CID 140873337
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 87618830
N-methyl-N-(2-propan-2-ylphenyl)-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 134528053
N-(2-ethylphenyl)-N-iodo-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 137416442
6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 171595842
6-ethyl-1-propan-2-ylnaphthalene
CID 123206196
4-propan-2-yl-2-(6-propan-2-yldibenzothiophen-4-yl)quinoline
CID 176651591

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine?
The IUPAC name of N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine (CID 137416431) is N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine.
What is the SMILES notation for N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine?
The canonical SMILES for N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine is CCc1ccc(N(I)c2cccc3c2sc2c(C(C)C)ccc(-c4cc(N(I)c5cccc6c5sc5c(C(C)C)cccc56)ccc4C)c23)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine?
The InChIKey is ZSRZBZZNKYKUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40I2N2S2/c1-7-29-18-21-30(22-19-29)48(46)40-16-10-14-37-41-34(24-23-33(27(4)5)45(41)51-44(37)40)38-25-31(20-17-28(38)6)49(47)39-15-9-13-36-35-12-8-11-32(26(2)3)42(35)50-43(36)39/h8-27H,7H2,1-6H3.
What are the key properties of N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine?
N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine has a molecular weight of 926.77 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-iodo-9-[5-[iodo-(6-propan-2-yldibenzothiophen-4-yl)amino]-2-methylphenyl]-6-propan-2-yldibenzothiophen-4-amine is sourced from PubChem (CID 137416431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).