1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile

C54H56N2 — CID 142551762

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile
SMILESC/C=C/N.C=C(C)c1cccc(C#N)c1.CC.CC(c1ccccc1)c1cccc(-c2cccc(-c3cc(CC4=CCCC=C4)cc(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C39H34.C10H9N.C3H7N.C2H6/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;1-8(2)10-5-3-4-9(6-10)7-11;1-2-3-4;1-2/h3-5,7-22,24-29H,2,6,23H2,1H3;3-6H,1H2,2H3;2-3H,4H2,1H3;1-2H3/b;;3-2+;
InChIKeyBUGXGRDUSZZQFR-QIICRJKOSA-N
MW733.06 g/mol
LogP14.75
Rot. Bonds8

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile (PubChem CID 142551762) has the molecular formula C54H56N2 and a molecular weight of 733.06 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile
PubChem CID142551762
Molecular FormulaC54H56N2
Molecular Weight733.06 g/mol
Exact Mass732.44
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile
SMILESC/C=C/N.C=C(C)c1cccc(C#N)c1.CC.CC(c1ccccc1)c1cccc(-c2cccc(-c3cc(CC4=CCCC=C4)cc(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C39H34.C10H9N.C3H7N.C2H6/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;1-8(2)10-5-3-4-9(6-10)7-11;1-2-3-4;1-2/h3-5,7-22,24-29H,2,6,23H2,1H3;3-6H,1H2,2H3;2-3H,4H2,1H3;1-2H3/b;;3-2+;
InChIKeyBUGXGRDUSZZQFR-QIICRJKOSA-N
XLogP14.75
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile (CID 142551762) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile is C/C=C/N.C=C(C)c1cccc(C#N)c1.CC.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;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile?
The InChIKey is BUGXGRDUSZZQFR-QIICRJKOSA-N. The full InChI is InChI=1S/C39H34.C10H9N.C3H7N.C2H6/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;1-8(2)10-5-3-4-9(6-10)7-11;1-2-3-4;1-2/h3-5,7-22,24-29H,2,6,23H2,1H3;3-6H,1H2,2H3;2-3H,4H2,1H3;1-2H3/b;;3-2+;.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-phenyl-5-[3-[3-(1-phenylethyl)phenyl]phenyl]benzene;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile has a molecular weight of 733.06 g/mol, XLogP of 14.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 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;ethane;(E)-prop-1-en-1-amine;3-prop-1-en-2-ylbenzonitrile is sourced from PubChem (CID 142551762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).