(E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane

C29H39FN2 — CID 144844126

IUPAC(E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane
SMILESCC.CCC(C)/C=C(\CC(NC)c1ccc(F)cc1)N(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C27H33FN2.C2H6/c1-4-21(2)19-26(20-27(29-3)22-15-17-23(28)18-16-22)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25;1-2/h5,7-9,11-19,21,27,29H,4,6,10,20H2,1-3H3;1-2H3/b26-19+;
InChIKeyDTMIJKSYYNJQDL-MGXPCBRFSA-N
MW434.64 g/mol
LogP8.17
Rot. Bonds9

About (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane

(E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane (PubChem CID 144844126) has the molecular formula C29H39FN2 and a molecular weight of 434.64 g/mol. Its IUPAC name is (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane.

Molecular Properties

Compound Name(E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane
PubChem CID144844126
Molecular FormulaC29H39FN2
Molecular Weight434.64 g/mol
Exact Mass434.31
IUPAC Name(E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane
SMILESCC.CCC(C)/C=C(\CC(NC)c1ccc(F)cc1)N(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C27H33FN2.C2H6/c1-4-21(2)19-26(20-27(29-3)22-15-17-23(28)18-16-22)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25;1-2/h5,7-9,11-19,21,27,29H,4,6,10,20H2,1-3H3;1-2H3/b26-19+;
InChIKeyDTMIJKSYYNJQDL-MGXPCBRFSA-N
XLogP8.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane?
The IUPAC name of (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane (CID 144844126) is (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane.
What is the SMILES notation for (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane?
The canonical SMILES for (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane is CC.CCC(C)/C=C(\CC(NC)c1ccc(F)cc1)N(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane?
The InChIKey is DTMIJKSYYNJQDL-MGXPCBRFSA-N. The full InChI is InChI=1S/C27H33FN2.C2H6/c1-4-21(2)19-26(20-27(29-3)22-15-17-23(28)18-16-22)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25;1-2/h5,7-9,11-19,21,27,29H,4,6,10,20H2,1-3H3;1-2H3/b26-19+;.
What are the key properties of (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane?
(E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane has a molecular weight of 434.64 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-N-cyclohexa-1,5-dien-1-yl-1-(4-fluorophenyl)-1-N,5-dimethyl-3-N-phenylhept-3-ene-1,3-diamine;ethane is sourced from PubChem (CID 144844126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).