4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran

C50H56O2 — CID 101479929

IUPAC4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran
SMILESCCCCc1ccc(C2=CC(=C3C=C(c4ccc(CCCC)cc4)OC(c4ccc(CCCC)cc4)=C3)C=C(c3ccc(CCCC)cc3)O2)cc1
InChIInChI=1S/C50H56O2/c1-5-9-13-37-17-25-41(26-18-37)47-33-45(34-48(51-47)42-27-19-38(20-28-42)14-10-6-2)46-35-49(43-29-21-39(22-30-43)15-11-7-3)52-50(36-46)44-31-23-40(24-32-44)16-12-8-4/h17-36H,5-16H2,1-4H3
InChIKeyHYRXLDWDRBBCFQ-UHFFFAOYSA-N
MW689.00 g/mol
LogP13.88
Rot. Bonds16

About 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran

4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran (PubChem CID 101479929) has the molecular formula C50H56O2 and a molecular weight of 689.00 g/mol. Its IUPAC name is 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran.

Molecular Properties

Compound Name4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran
PubChem CID101479929
Molecular FormulaC50H56O2
Molecular Weight689.00 g/mol
Exact Mass688.43
IUPAC Name4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran
SMILESCCCCc1ccc(C2=CC(=C3C=C(c4ccc(CCCC)cc4)OC(c4ccc(CCCC)cc4)=C3)C=C(c3ccc(CCCC)cc3)O2)cc1
InChIInChI=1S/C50H56O2/c1-5-9-13-37-17-25-41(26-18-37)47-33-45(34-48(51-47)42-27-19-38(20-28-42)14-10-6-2)46-35-49(43-29-21-39(22-30-43)15-11-7-3)52-50(36-46)44-31-23-40(24-32-44)16-12-8-4/h17-36H,5-16H2,1-4H3
InChIKeyHYRXLDWDRBBCFQ-UHFFFAOYSA-N
XLogP13.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-butyl-4-(4-chlorophenyl)benzene
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1-butyl-4-phenylbenzene;ethane
CID 143743409
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran?
The IUPAC name of 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran (CID 101479929) is 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran.
What is the SMILES notation for 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran?
The canonical SMILES for 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran is CCCCc1ccc(C2=CC(=C3C=C(c4ccc(CCCC)cc4)OC(c4ccc(CCCC)cc4)=C3)C=C(c3ccc(CCCC)cc3)O2)cc1.
What is the InChIKey of 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran?
The InChIKey is HYRXLDWDRBBCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O2/c1-5-9-13-37-17-25-41(26-18-37)47-33-45(34-48(51-47)42-27-19-38(20-28-42)14-10-6-2)46-35-49(43-29-21-39(22-30-43)15-11-7-3)52-50(36-46)44-31-23-40(24-32-44)16-12-8-4/h17-36H,5-16H2,1-4H3.
What are the key properties of 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran?
4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran has a molecular weight of 689.00 g/mol, XLogP of 13.88, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran is sourced from PubChem (CID 101479929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).