tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane

C27H37NOSn — CID 177401791

IUPACtributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2nc(/C=C/c3ccccc3)oc2c1
InChIInChI=1S/C15H10NO.3C4H9.Sn/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15;3*1-3-4-2;/h1-4,6-11H;3*1,3-4H2,2H3;/b11-10+;;;;
InChIKeyHUBFPUGKQATWEC-RKKUYNIKSA-N
MW510.31 g/mol
LogP8.05
Rot. Bonds12

About tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane

tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane (PubChem CID 177401791) has the molecular formula C27H37NOSn and a molecular weight of 510.31 g/mol. Its IUPAC name is tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane.

Molecular Properties

Compound Nametributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane
PubChem CID177401791
Molecular FormulaC27H37NOSn
Molecular Weight510.31 g/mol
Exact Mass511.19
IUPAC Nametributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2nc(/C=C/c3ccccc3)oc2c1
InChIInChI=1S/C15H10NO.3C4H9.Sn/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15;3*1-3-4-2;/h1-4,6-11H;3*1,3-4H2,2H3;/b11-10+;;;;
InChIKeyHUBFPUGKQATWEC-RKKUYNIKSA-N
XLogP8.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.31
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
N-methyl-4-(6-tributylstannyl-1,3-benzoxazol-2-yl)aniline
CID 20625606
5-phenyl-2-[(E)-2-phenylethenyl]-1,3-benzoxazole
CID 6139123
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325
2-[(E)-2-(3-methylphenyl)ethenyl]-1,3-benzoxazole
CID 6213131
4-(2-benzo[f][1,3]benzoxazol-2-ylethenyl)-N,N-diphenylaniline
CID 70180312
5-methyl-2-[(E)-2-phenylethenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82338003
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083407
4-[2-(1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3147188
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-benzoxazole
CID 6215281
1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-benzoxazol-6-yl]-N-methylmethanamine
CID 82357595
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-ol
CID 69474101

Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane?
The IUPAC name of tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane (CID 177401791) is tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane.
What is the SMILES notation for tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane?
The canonical SMILES for tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1ccc2nc(/C=C/c3ccccc3)oc2c1.
What is the InChIKey of tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane?
The InChIKey is HUBFPUGKQATWEC-RKKUYNIKSA-N. The full InChI is InChI=1S/C15H10NO.3C4H9.Sn/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15;3*1-3-4-2;/h1-4,6-11H;3*1,3-4H2,2H3;/b11-10+;;;;.
What are the key properties of tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane?
tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane has a molecular weight of 510.31 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[(E)-2-phenylethenyl]-1,3-benzoxazol-6-yl]stannane is sourced from PubChem (CID 177401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).