1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene

C38H34 — CID 170691773

IUPAC1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene
SMILESC=Cc1ccc(-c2cc(C(C)C)c3ccc4c(-c5ccc(C=C)cc5)cc(C(C)C)c5ccc2c3c45)cc1
InChIInChI=1S/C38H34/c1-7-25-9-13-27(14-10-25)35-21-33(23(3)4)29-18-20-32-36(28-15-11-26(8-2)12-16-28)22-34(24(5)6)30-17-19-31(35)37(29)38(30)32/h7-24H,1-2H2,3-6H3
InChIKeyFGPUOCRMWXKRLH-UHFFFAOYSA-N
MW490.69 g/mol
LogP11.45
Rot. Bonds6

About 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene

1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene (PubChem CID 170691773) has the molecular formula C38H34 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene.

Molecular Properties

Compound Name1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene
PubChem CID170691773
Molecular FormulaC38H34
Molecular Weight490.69 g/mol
Exact Mass490.27
IUPAC Name1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene
SMILESC=Cc1ccc(-c2cc(C(C)C)c3ccc4c(-c5ccc(C=C)cc5)cc(C(C)C)c5ccc2c3c45)cc1
InChIInChI=1S/C38H34/c1-7-25-9-13-27(14-10-25)35-21-33(23(3)4)29-18-20-32-36(28-15-11-26(8-2)12-16-28)22-34(24(5)6)30-17-19-31(35)37(29)38(30)32/h7-24H,1-2H2,3-6H3
InChIKeyFGPUOCRMWXKRLH-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,3,5,7-tetrakis(4-ethenylphenyl)naphthalene
CID 140790330
2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine
CID 90293484
3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
CID 123503516
1-tert-butyl-3,8-bis(9,9-dimethylfluoren-3-yl)-6-propan-2-ylpyrene
CID 156675157
4-ethenylphenol;propan-2-ol
CID 159910746
1-(4-ethenylphenyl)-4-(4-methylphenyl)benzene
CID 123748481
1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 171053082
1-(4-ethenylphenyl)-2,4,5-trifluorobenzene
CID 44623494
1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930056
1-propan-2-ylcoronene
CID 140649327
1,2,3-tris(4-ethenylphenyl)benzene
CID 154053101
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062703

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene?
The IUPAC name of 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene (CID 170691773) is 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene.
What is the SMILES notation for 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene?
The canonical SMILES for 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene is C=Cc1ccc(-c2cc(C(C)C)c3ccc4c(-c5ccc(C=C)cc5)cc(C(C)C)c5ccc2c3c45)cc1.
What is the InChIKey of 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene?
The InChIKey is FGPUOCRMWXKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34/c1-7-25-9-13-27(14-10-25)35-21-33(23(3)4)29-18-20-32-36(28-15-11-26(8-2)12-16-28)22-34(24(5)6)30-17-19-31(35)37(29)38(30)32/h7-24H,1-2H2,3-6H3.
What are the key properties of 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene?
1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene has a molecular weight of 490.69 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene is sourced from PubChem (CID 170691773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).