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'}

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Related Compounds

CID 68230511
CID 68230511
CID 87619598
CID 87619598
CID 89368363
CID 89368363
CID 89641399
CID 89641399
CID 89798889
CID 89798889
CID 89798929
CID 89798929
CID 90263654
CID 90263654
CID 90263883
CID 90263883
CID 117958420
CID 117958420
CID 121260128
CID 121260128
CID 122579004
CID 122579004
CID 122579017
CID 122579017

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).