[4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane

C51H62S3Si — CID 91089712

IUPAC[4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C2CC(C)C([Si](C)(C)C3C(C)CC4C3CC3CCCC3C4c3ccc(C(C)(C)C)cc3)C2S1
InChIInChI=1S/C51H62S3Si/c1-28-25-38-39(27-33-15-14-18-35(33)45(38)32-21-23-34(24-22-32)51(5,6)7)49(28)55(8,9)50-29(2)26-40-46(43-30(3)52-41-19-12-10-16-36(41)43)48(54-47(40)50)44-31(4)53-42-20-13-11-17-37(42)44/h10-13,16-17,19-24,28-29,33,35,38-40,45,47,49-50H,14-15,18,25-27H2,1-9H3
InChIKeySQTJQCFOZDFERQ-UHFFFAOYSA-N
MW799.34 g/mol
LogP15.99
Rot. Bonds5

About [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane

[4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane (PubChem CID 91089712) has the molecular formula C51H62S3Si and a molecular weight of 799.34 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane
PubChem CID91089712
Molecular FormulaC51H62S3Si
Molecular Weight799.34 g/mol
Exact Mass798.38
IUPAC Name[4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C2CC(C)C([Si](C)(C)C3C(C)CC4C3CC3CCCC3C4c3ccc(C(C)(C)C)cc3)C2S1
InChIInChI=1S/C51H62S3Si/c1-28-25-38-39(27-33-15-14-18-35(33)45(38)32-21-23-34(24-22-32)51(5,6)7)49(28)55(8,9)50-29(2)26-40-46(43-30(3)52-41-19-12-10-16-36(41)43)48(54-47(40)50)44-31(4)53-42-20-13-11-17-37(42)44/h10-13,16-17,19-24,28-29,33,35,38-40,45,47,49-50H,14-15,18,25-27H2,1-9H3
InChIKeySQTJQCFOZDFERQ-UHFFFAOYSA-N
XLogP15.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.34
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane?
The IUPAC name of [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane (CID 91089712) is [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane.
What is the SMILES notation for [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane?
The canonical SMILES for [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane is Cc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C2CC(C)C([Si](C)(C)C3C(C)CC4C3CC3CCCC3C4c3ccc(C(C)(C)C)cc3)C2S1.
What is the InChIKey of [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane?
The InChIKey is SQTJQCFOZDFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62S3Si/c1-28-25-38-39(27-33-15-14-18-35(33)45(38)32-21-23-34(24-22-32)51(5,6)7)49(28)55(8,9)50-29(2)26-40-46(43-30(3)52-41-19-12-10-16-36(41)43)48(54-47(40)50)44-31(4)53-42-20-13-11-17-37(42)44/h10-13,16-17,19-24,28-29,33,35,38-40,45,47,49-50H,14-15,18,25-27H2,1-9H3.
What are the key properties of [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane?
[4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane has a molecular weight of 799.34 g/mol, XLogP of 15.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-dimethyl-[5-methyl-2,3-bis(2-methyl-1-benzothiophen-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-6-yl]silane is sourced from PubChem (CID 91089712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).