7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C39H60S2Si — CID 123313827

IUPAC7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCC(CCCCCC)C[Si]1(c2ccc(CCCCCCC)cc2)c2cc(C)sc2-c2sc(C)cc21
InChIInChI=1S/C39H60S2Si/c1-6-9-12-15-17-20-23-34(22-18-14-11-8-3)30-42(35-26-24-33(25-27-35)21-19-16-13-10-7-2)36-28-31(4)40-38(36)39-37(42)29-32(5)41-39/h24-29,34H,6-23,30H2,1-5H3
InChIKeyBMOQNQVLZQQIKR-UHFFFAOYSA-N
MW621.13 g/mol
LogP11.73
Rot. Bonds21

About 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 123313827) has the molecular formula C39H60S2Si and a molecular weight of 621.13 g/mol. Its IUPAC name is 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID123313827
Molecular FormulaC39H60S2Si
Molecular Weight621.13 g/mol
Exact Mass620.39
IUPAC Name7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCC(CCCCCC)C[Si]1(c2ccc(CCCCCCC)cc2)c2cc(C)sc2-c2sc(C)cc21
InChIInChI=1S/C39H60S2Si/c1-6-9-12-15-17-20-23-34(22-18-14-11-8-3)30-42(35-26-24-33(25-27-35)21-19-16-13-10-7-2)36-28-31(4)40-38(36)39-37(42)29-32(5)41-39/h24-29,34H,6-23,30H2,1-5H3
InChIKeyBMOQNQVLZQQIKR-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-butyloctyl)-4,10-dimethyl-7-(4-propylphenyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-(4-butylphenyl)-7-(2-ethylhexyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-(2-ethylhexyl)-4,10-dimethyl-7-(4-propylphenyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-(2-hexyldecyl)-4,10-dimethyl-7-(4-propylphenyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-(2-hexyldecyl)-7-(4-hexylphenyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 160677737
3-[7-(4-butylphenyl)-7-(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione
CID 123938267
7-(2-butyloctyl)-4,10-dimethyl-7-pentyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 123407748
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
6-benzyldecylbenzene
CID 54156815
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
1-butyl-4-nonylbenzene
CID 59545302
9,9,18,18-tetrakis(4-hexylphenyl)-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 59383242
1-methyl-4-octylbenzene
CID 11052746
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596

Frequently Asked Questions

What is the IUPAC name of 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 123313827) is 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCC(CCCCCC)C[Si]1(c2ccc(CCCCCCC)cc2)c2cc(C)sc2-c2sc(C)cc21.
What is the InChIKey of 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is BMOQNQVLZQQIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60S2Si/c1-6-9-12-15-17-20-23-34(22-18-14-11-8-3)30-42(35-26-24-33(25-27-35)21-19-16-13-10-7-2)36-28-31(4)40-38(36)39-37(42)29-32(5)41-39/h24-29,34H,6-23,30H2,1-5H3.
What are the key properties of 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 621.13 g/mol, XLogP of 11.73, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-heptylphenyl)-7-(2-hexyldecyl)-4,10-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 123313827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).