1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene

C39H34 — CID 142551763

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene
SMILESCC(c1ccccc1)c1cccc(-c2cccc(-c3cc(CC4=CCCC=C4)cc(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C39H34/c1-29(32-15-7-3-8-16-32)34-19-11-20-35(26-34)36-21-12-22-37(27-36)39-25-31(23-30-13-5-2-6-14-30)24-38(28-39)33-17-9-4-10-18-33/h3-5,7-22,24-29H,2,6,23H2,1H3
InChIKeyGGVRQKYSCMEETC-UHFFFAOYSA-N
MW502.70 g/mol
LogP10.66
Rot. Bonds7

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene (PubChem CID 142551763) has the molecular formula C39H34 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene
PubChem CID142551763
Molecular FormulaC39H34
Molecular Weight502.70 g/mol
Exact Mass502.27
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene
SMILESCC(c1ccccc1)c1cccc(-c2cccc(-c3cc(CC4=CCCC=C4)cc(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C39H34/c1-29(32-15-7-3-8-16-32)34-19-11-20-35(26-34)36-21-12-22-37(27-36)39-25-31(23-30-13-5-2-6-14-30)24-38(28-39)33-17-9-4-10-18-33/h3-5,7-22,24-29H,2,6,23H2,1H3
InChIKeyGGVRQKYSCMEETC-UHFFFAOYSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene (CID 142551763) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene is CC(c1ccccc1)c1cccc(-c2cccc(-c3cc(CC4=CCCC=C4)cc(-c4ccccc4)c3)c2)c1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene?
The InChIKey is GGVRQKYSCMEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34/c1-29(32-15-7-3-8-16-32)34-19-11-20-35(26-34)36-21-12-22-37(27-36)39-25-31(23-30-13-5-2-6-14-30)24-38(28-39)33-17-9-4-10-18-33/h3-5,7-22,24-29H,2,6,23H2,1H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene has a molecular weight of 502.70 g/mol, XLogP of 10.66, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 142551763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).