4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline

C42H50N2 — CID 59989781

IUPAC4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(C(=CC=CC=C(c2ccccc2)c2ccccc2)c2ccc(N(CCC)CCC)cc2)cc1
InChIInChI=1S/C42H50N2/c1-5-31-43(32-6-2)39-27-23-37(24-28-39)42(38-25-29-40(30-26-38)44(33-7-3)34-8-4)22-16-15-21-41(35-17-11-9-12-18-35)36-19-13-10-14-20-36/h9-30H,5-8,31-34H2,1-4H3
InChIKeyCFZNPXHUDNDADZ-UHFFFAOYSA-N
MW582.88 g/mol
LogP11.06
Rot. Bonds16

About 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline

4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline (PubChem CID 59989781) has the molecular formula C42H50N2 and a molecular weight of 582.88 g/mol. Its IUPAC name is 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline.

Molecular Properties

Compound Name4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
PubChem CID59989781
Molecular FormulaC42H50N2
Molecular Weight582.88 g/mol
Exact Mass582.40
IUPAC Name4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(C(=CC=CC=C(c2ccccc2)c2ccccc2)c2ccc(N(CCC)CCC)cc2)cc1
InChIInChI=1S/C42H50N2/c1-5-31-43(32-6-2)39-27-23-37(24-28-39)42(38-25-29-40(30-26-38)44(33-7-3)34-8-4)22-16-15-21-41(35-17-11-9-12-18-35)36-19-13-10-14-20-36/h9-30H,5-8,31-34H2,1-4H3
InChIKeyCFZNPXHUDNDADZ-UHFFFAOYSA-N
XLogP11.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.88
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline?
The IUPAC name of 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline (CID 59989781) is 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline.
What is the SMILES notation for 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline?
The canonical SMILES for 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline is CCCN(CCC)c1ccc(C(=CC=CC=C(c2ccccc2)c2ccccc2)c2ccc(N(CCC)CCC)cc2)cc1.
What is the InChIKey of 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline?
The InChIKey is CFZNPXHUDNDADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2/c1-5-31-43(32-6-2)39-27-23-37(24-28-39)42(38-25-29-40(30-26-38)44(33-7-3)34-8-4)22-16-15-21-41(35-17-11-9-12-18-35)36-19-13-10-14-20-36/h9-30H,5-8,31-34H2,1-4H3.
What are the key properties of 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline?
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline has a molecular weight of 582.88 g/mol, XLogP of 11.06, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline is sourced from PubChem (CID 59989781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).