CID 158520478

C108H146BBrN5O7SSn — CID 158520478

IUPAC—
SMILESC.CC(C)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OCC(C)C)cc2)cc1.CC(C)COc1ccc(N(c2ccccc2)c2ccc(OCC(C)C)cc2)cc1.CCCC[Sn](CCCC)(CCCC)c1ccc(N(c2ccc(OCC(C)C)cc2)c2ccc(OCC(C)C)cc2)cc1.Cc1ccc(OCC(C)C)cc1.Nc1ccccc1.[B]=NS
InChIInChI=1S/C26H30BrNO2.C26H31NO2.C26H30NO2.C11H16O.C6H7N.3C4H9.CH4.BHNS.Sn/c1-19(2)17-29-25-13-9-23(10-14-25)28(22-7-5-21(27)6-8-22)24-11-15-26(16-12-24)30-18-20(3)4;2*1-20(2)18-28-25-14-10-23(11-15-25)27(22-8-6-5-7-9-22)24-12-16-26(17-13-24)29-19-21(3)4;1-9(2)8-12-11-6-4-10(3)5-7-11;7-6-4-2-1-3-5-6;3*1-3-4-2;;1-2-3;/h5-16,19-20H,17-18H2,1-4H3;5-17,20-21H,18-19H2,1-4H3;6-17,20-21H,18-19H2,1-4H3;4-7,9H,8H2,1-3H3;1-5H,7H2;3*1,3-4H2,2H3;1H4;3H;
InChIKeyPWUCCVNPLXNOLQ-UHFFFAOYSA-N
MW1867.88 g/mol
LogP31.61
Rot. Bonds40

About CID 158520478

CID 158520478 (PubChem CID 158520478) has the molecular formula C108H146BBrN5O7SSn and a molecular weight of 1867.88 g/mol.

Molecular Properties

Compound NameCID 158520478
PubChem CID158520478
Molecular FormulaC108H146BBrN5O7SSn
Molecular Weight1867.88 g/mol
Exact Mass1866.92
IUPAC Name—
SMILESC.CC(C)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OCC(C)C)cc2)cc1.CC(C)COc1ccc(N(c2ccccc2)c2ccc(OCC(C)C)cc2)cc1.CCCC[Sn](CCCC)(CCCC)c1ccc(N(c2ccc(OCC(C)C)cc2)c2ccc(OCC(C)C)cc2)cc1.Cc1ccc(OCC(C)C)cc1.Nc1ccccc1.[B]=NS
InChIInChI=1S/C26H30BrNO2.C26H31NO2.C26H30NO2.C11H16O.C6H7N.3C4H9.CH4.BHNS.Sn/c1-19(2)17-29-25-13-9-23(10-14-25)28(22-7-5-21(27)6-8-22)24-11-15-26(16-12-24)30-18-20(3)4;2*1-20(2)18-28-25-14-10-23(11-15-25)27(22-8-6-5-7-9-22)24-12-16-26(17-13-24)29-19-21(3)4;1-9(2)8-12-11-6-4-10(3)5-7-11;7-6-4-2-1-3-5-6;3*1-3-4-2;;1-2-3;/h5-16,19-20H,17-18H2,1-4H3;5-17,20-21H,18-19H2,1-4H3;6-17,20-21H,18-19H2,1-4H3;4-7,9H,8H2,1-3H3;1-5H,7H2;3*1,3-4H2,2H3;1H4;3H;
InChIKeyPWUCCVNPLXNOLQ-UHFFFAOYSA-N
XLogP31.61
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001867.88
LogP ≤ 531.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 158520478 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,N'-bis(4-methoxyphenyl)-N,N'-bis(4-bromophenyl)benzidine
CID 17938197
N,N'-bis(4-methoxyphenyl)-N-(4-bromophenyl)-N'-phenylbenzidine
CID 129823993
N-(4-bromophenyl)-4-[4-(N-(4-bromophenyl)-4-pentoxyanilino)phenyl]-N-(4-pentoxyphenyl)aniline
CID 21311047
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-pentoxyphenyl)benzene-1,4-diamine
CID 21311048
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 21585031
N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-3-methylaniline
CID 21960743
4-Bromo-N,N-bis(4-((2-ethylhexyl)oxy)phenyl)aniline
CID 53439882
N-[4-[4-(N-(4-bromophenyl)-4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
CID 71219114
4-[(E)-2-(4-bromophenyl)ethenyl]-N-[4-[(E)-2-(4-bromophenyl)ethenyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]aniline
CID 140075821
N-(4-bromophenyl)-4-[4-[N-(4-bromophenyl)-4-[(3-methyloxetan-3-yl)methoxy]anilino]phenyl]-N-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline
CID 140232342
N-(4-bromophenyl)-4-[4-[N-(4-bromophenyl)-4-[2-(3-methyloxetan-3-yl)ethoxy]anilino]phenyl]-N-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl]aniline
CID 140232344
N-(4-bromophenyl)-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)aniline
CID 142716676

Frequently Asked Questions

What is the IUPAC name of CID 158520478?
The IUPAC name of CID 158520478 (CID 158520478) is not available.
What is the SMILES notation for CID 158520478?
The canonical SMILES for CID 158520478 is C.CC(C)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OCC(C)C)cc2)cc1.CC(C)COc1ccc(N(c2ccccc2)c2ccc(OCC(C)C)cc2)cc1.CCCC[Sn](CCCC)(CCCC)c1ccc(N(c2ccc(OCC(C)C)cc2)c2ccc(OCC(C)C)cc2)cc1.Cc1ccc(OCC(C)C)cc1.Nc1ccccc1.[B]=NS.
What is the InChIKey of CID 158520478?
The InChIKey is PWUCCVNPLXNOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO2.C26H31NO2.C26H30NO2.C11H16O.C6H7N.3C4H9.CH4.BHNS.Sn/c1-19(2)17-29-25-13-9-23(10-14-25)28(22-7-5-21(27)6-8-22)24-11-15-26(16-12-24)30-18-20(3)4;2*1-20(2)18-28-25-14-10-23(11-15-25)27(22-8-6-5-7-9-22)24-12-16-26(17-13-24)29-19-21(3)4;1-9(2)8-12-11-6-4-10(3)5-7-11;7-6-4-2-1-3-5-6;3*1-3-4-2;;1-2-3;/h5-16,19-20H,17-18H2,1-4H3;5-17,20-21H,18-19H2,1-4H3;6-17,20-21H,18-19H2,1-4H3;4-7,9H,8H2,1-3H3;1-5H,7H2;3*1,3-4H2,2H3;1H4;3H;.
What are the key properties of CID 158520478?
CID 158520478 has a molecular weight of 1867.88 g/mol, XLogP of 31.61, 40 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158520478 is sourced from PubChem (CID 158520478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).