2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde

C50H58O4Si2 — CID 101358466

IUPAC2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C3(C=O)Cc4cc5c(cc4C3)CC(C=O)(c3ccc(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)cc3)C5)cc2)cc1
InChIInChI=1S/C50H58O4Si2/c1-47(2,3)55(7,8)53-45-23-15-37(16-24-45)35-11-19-43(20-12-35)49(33-51)29-39-27-41-31-50(34-52,32-42(41)28-40(39)30-49)44-21-13-36(14-22-44)38-17-25-46(26-18-38)54-56(9,10)48(4,5)6/h11-28,33-34H,29-32H2,1-10H3
InChIKeyVPEQZYCAJOMALX-UHFFFAOYSA-N
MW779.18 g/mol
LogP12.26
Rot. Bonds10

About 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde

2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde (PubChem CID 101358466) has the molecular formula C50H58O4Si2 and a molecular weight of 779.18 g/mol. Its IUPAC name is 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde.

Molecular Properties

Compound Name2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde
PubChem CID101358466
Molecular FormulaC50H58O4Si2
Molecular Weight779.18 g/mol
Exact Mass778.39
IUPAC Name2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C3(C=O)Cc4cc5c(cc4C3)CC(C=O)(c3ccc(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)cc3)C5)cc2)cc1
InChIInChI=1S/C50H58O4Si2/c1-47(2,3)55(7,8)53-45-23-15-37(16-24-45)35-11-19-43(20-12-35)49(33-51)29-39-27-41-31-50(34-52,32-42(41)28-40(39)30-49)44-21-13-36(14-22-44)38-17-25-46(26-18-38)54-56(9,10)48(4,5)6/h11-28,33-34H,29-32H2,1-10H3
InChIKeyVPEQZYCAJOMALX-UHFFFAOYSA-N
XLogP12.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.18
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde?
The IUPAC name of 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde (CID 101358466) is 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde.
What is the SMILES notation for 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde?
The canonical SMILES for 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde is CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C3(C=O)Cc4cc5c(cc4C3)CC(C=O)(c3ccc(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)cc3)C5)cc2)cc1.
What is the InChIKey of 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde?
The InChIKey is VPEQZYCAJOMALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O4Si2/c1-47(2,3)55(7,8)53-45-23-15-37(16-24-45)35-11-19-43(20-12-35)49(33-51)29-39-27-41-31-50(34-52,32-42(41)28-40(39)30-49)44-21-13-36(14-22-44)38-17-25-46(26-18-38)54-56(9,10)48(4,5)6/h11-28,33-34H,29-32H2,1-10H3.
What are the key properties of 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde?
2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde has a molecular weight of 779.18 g/mol, XLogP of 12.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde is sourced from PubChem (CID 101358466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).