2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde

C54H60O4Si2 — CID 101466919

IUPAC2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C3(C=O)Cc4ccc5c6c(ccc(c46)C3)CC(C=O)(c3ccc(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)cc3)C5)cc2)cc1
InChIInChI=1S/C54H60O4Si2/c1-51(2,3)59(7,8)57-47-27-19-39(20-28-47)37-15-23-45(24-16-37)53(35-55)31-41-11-13-43-33-54(36-56,34-44-14-12-42(32-53)49(41)50(43)44)46-25-17-38(18-26-46)40-21-29-48(30-22-40)58-60(9,10)52(4,5)6/h11-30,35-36H,31-34H2,1-10H3
InChIKeyCCHAPJJFVFEJID-UHFFFAOYSA-N
MW829.24 g/mol
LogP13.41
Rot. Bonds10

About 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde

2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde (PubChem CID 101466919) has the molecular formula C54H60O4Si2 and a molecular weight of 829.24 g/mol. Its IUPAC name is 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde.

Molecular Properties

Compound Name2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde
PubChem CID101466919
Molecular FormulaC54H60O4Si2
Molecular Weight829.24 g/mol
Exact Mass828.40
IUPAC Name2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C3(C=O)Cc4ccc5c6c(ccc(c46)C3)CC(C=O)(c3ccc(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)cc3)C5)cc2)cc1
InChIInChI=1S/C54H60O4Si2/c1-51(2,3)59(7,8)57-47-27-19-39(20-28-47)37-15-23-45(24-16-37)53(35-55)31-41-11-13-43-33-54(36-56,34-44-14-12-42(32-53)49(41)50(43)44)46-25-17-38(18-26-46)40-21-29-48(30-22-40)58-60(9,10)52(4,5)6/h11-30,35-36H,31-34H2,1-10H3
InChIKeyCCHAPJJFVFEJID-UHFFFAOYSA-N
XLogP13.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.24
LogP ≤ 513.41
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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Related Compounds

2,6-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde
CID 101358466
2,6-bis[4-[4-[2-[2-[2-[4-[tris[4-(4-tert-butylphenyl)phenyl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]phenyl]-1,3,5,7-tetrahydro-s-indacene-2,6-dicarbaldehyde
CID 101442004
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
CID 102025531
3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dichlorophenyl)cyclobutane-1-carbaldehyde
CID 90266303
[4-(3-bromo-5-fluorophenyl)phenoxy]-tert-butyl-dimethylsilane
CID 15661507
4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanal
CID 155935075
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanesulfonamide
CID 58195079
tert-butyl-[4-[2-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]phenoxy]-dimethylsilane
CID 68940291
7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]spiro[3.5]nonan-2-one
CID 167488490
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-amine
CID 10801667
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]aniline
CID 154489620
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde?
The IUPAC name of 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde (CID 101466919) is 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde.
What is the SMILES notation for 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde?
The canonical SMILES for 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde is CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C3(C=O)Cc4ccc5c6c(ccc(c46)C3)CC(C=O)(c3ccc(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)cc3)C5)cc2)cc1.
What is the InChIKey of 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde?
The InChIKey is CCHAPJJFVFEJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O4Si2/c1-51(2,3)59(7,8)57-47-27-19-39(20-28-47)37-15-23-45(24-16-37)53(35-55)31-41-11-13-43-33-54(36-56,34-44-14-12-42(32-53)49(41)50(43)44)46-25-17-38(18-26-46)40-21-29-48(30-22-40)58-60(9,10)52(4,5)6/h11-30,35-36H,31-34H2,1-10H3.
What are the key properties of 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde?
2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde has a molecular weight of 829.24 g/mol, XLogP of 13.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]-1,3,6,8-tetrahydropyrene-2,7-dicarbaldehyde is sourced from PubChem (CID 101466919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).