5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole

C34H37NO2S2 — CID 102478409

IUPAC5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole
SMILESCCCCCCc1ccc(-c2cc3cc(-c4ccc(-c5ccc(C6OCC(C)(C)CO6)s5)s4)ccc3[nH]2)cc1
InChIInChI=1S/C34H37NO2S2/c1-4-5-6-7-8-23-9-11-24(12-10-23)28-20-26-19-25(13-14-27(26)35-28)29-15-16-30(38-29)31-17-18-32(39-31)33-36-21-34(2,3)22-37-33/h9-20,33,35H,4-8,21-22H2,1-3H3
InChIKeyMBKBQQDVVJHUKS-UHFFFAOYSA-N
MW555.81 g/mol
LogP10.49
Rot. Bonds9

About 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole

5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole (PubChem CID 102478409) has the molecular formula C34H37NO2S2 and a molecular weight of 555.81 g/mol. Its IUPAC name is 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole.

Molecular Properties

Compound Name5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole
PubChem CID102478409
Molecular FormulaC34H37NO2S2
Molecular Weight555.81 g/mol
Exact Mass555.23
IUPAC Name5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole
SMILESCCCCCCc1ccc(-c2cc3cc(-c4ccc(-c5ccc(C6OCC(C)(C)CO6)s5)s4)ccc3[nH]2)cc1
InChIInChI=1S/C34H37NO2S2/c1-4-5-6-7-8-23-9-11-24(12-10-23)28-20-26-19-25(13-14-27(26)35-28)29-15-16-30(38-29)31-17-18-32(39-31)33-36-21-34(2,3)22-37-33/h9-20,33,35H,4-8,21-22H2,1-3H3
InChIKeyMBKBQQDVVJHUKS-UHFFFAOYSA-N
XLogP10.49
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[16-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-3,3,19-tris(4-hexylphenyl)-19-(4-methylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl]thiophen-2-yl]-1,3-dioxolane
CID 134412095
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane
CID 101378720
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
2-(9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene
CID 71446326
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
CID 122204785
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole?
The IUPAC name of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole (CID 102478409) is 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole.
What is the SMILES notation for 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole?
The canonical SMILES for 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole is CCCCCCc1ccc(-c2cc3cc(-c4ccc(-c5ccc(C6OCC(C)(C)CO6)s5)s4)ccc3[nH]2)cc1.
What is the InChIKey of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole?
The InChIKey is MBKBQQDVVJHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO2S2/c1-4-5-6-7-8-23-9-11-24(12-10-23)28-20-26-19-25(13-14-27(26)35-28)29-15-16-30(38-29)31-17-18-32(39-31)33-36-21-34(2,3)22-37-33/h9-20,33,35H,4-8,21-22H2,1-3H3.
What are the key properties of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole?
5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole has a molecular weight of 555.81 g/mol, XLogP of 10.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]-2-(4-hexylphenyl)-1H-indole is sourced from PubChem (CID 102478409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).