6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine

C50H77N5O4S — CID 102224817

IUPAC6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCOc1cc(COc2ccc(-c3ccc(-c4nc(N)nc(N)n4)s3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C50H77N5O4S/c1-4-7-10-13-16-19-22-25-34-56-43-37-40(39-59-42-30-28-41(29-31-42)45-32-33-46(60-45)48-53-49(51)55-50(52)54-48)38-44(57-35-26-23-20-17-14-11-8-5-2)47(43)58-36-27-24-21-18-15-12-9-6-3/h28-33,37-38H,4-27,34-36,39H2,1-3H3,(H4,51,52,53,54,55)
InChIKeySLPFIDIRVCCFJP-UHFFFAOYSA-N
MW844.26 g/mol
LogP14.57
Rot. Bonds35

About 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine

6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 102224817) has the molecular formula C50H77N5O4S and a molecular weight of 844.26 g/mol. Its IUPAC name is 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID102224817
Molecular FormulaC50H77N5O4S
Molecular Weight844.26 g/mol
Exact Mass843.57
IUPAC Name6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCOc1cc(COc2ccc(-c3ccc(-c4nc(N)nc(N)n4)s3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C50H77N5O4S/c1-4-7-10-13-16-19-22-25-34-56-43-37-40(39-59-42-30-28-41(29-31-42)45-32-33-46(60-45)48-53-49(51)55-50(52)54-48)38-44(57-35-26-23-20-17-14-11-8-5-2)47(43)58-36-27-24-21-18-15-12-9-6-3/h28-33,37-38H,4-27,34-36,39H2,1-3H3,(H4,51,52,53,54,55)
InChIKeySLPFIDIRVCCFJP-UHFFFAOYSA-N
XLogP14.57
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.26
LogP ≤ 514.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
CID 177413042
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 90869407
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
CID 102146751
6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 87802596
10-[4-[4-(10-sulfanyldecoxy)phenyl]phenoxy]decyl 3,4,5-tridodecoxybenzoate
CID 102197431
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine (CID 102224817) is 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCOc1cc(COc2ccc(-c3ccc(-c4nc(N)nc(N)n4)s3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SLPFIDIRVCCFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H77N5O4S/c1-4-7-10-13-16-19-22-25-34-56-43-37-40(39-59-42-30-28-41(29-31-42)45-32-33-46(60-45)48-53-49(51)55-50(52)54-48)38-44(57-35-26-23-20-17-14-11-8-5-2)47(43)58-36-27-24-21-18-15-12-9-6-3/h28-33,37-38H,4-27,34-36,39H2,1-3H3,(H4,51,52,53,54,55).
What are the key properties of 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine?
6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 844.26 g/mol, XLogP of 14.57, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 102224817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).