4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane

C46H55BN2 — CID 144895996

IUPAC4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane
SMILESC=Cc1ccc(CNc2ccc(C(c3ccc(N(CC)CC)cc3)=c3ccc(=C)cc3)c3ccccc23)cc1.CCCC1CCCCB1C
InChIInChI=1S/C37H36N2.C9H19B/c1-5-28-14-16-29(17-15-28)26-38-36-25-24-35(33-10-8-9-11-34(33)36)37(30-18-12-27(4)13-19-30)31-20-22-32(23-21-31)39(6-2)7-3;1-3-6-9-7-4-5-8-10(9)2/h5,8-25,38H,1,4,6-7,26H2,2-3H3;9H,3-8H2,1-2H3
InChIKeyOYFFWCRGEGINSJ-UHFFFAOYSA-N
MW646.77 g/mol
LogP11.06
Rot. Bonds11

About 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane

4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane (PubChem CID 144895996) has the molecular formula C46H55BN2 and a molecular weight of 646.77 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane
PubChem CID144895996
Molecular FormulaC46H55BN2
Molecular Weight646.77 g/mol
Exact Mass646.45
IUPAC Name4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane
SMILESC=Cc1ccc(CNc2ccc(C(c3ccc(N(CC)CC)cc3)=c3ccc(=C)cc3)c3ccccc23)cc1.CCCC1CCCCB1C
InChIInChI=1S/C37H36N2.C9H19B/c1-5-28-14-16-29(17-15-28)26-38-36-25-24-35(33-10-8-9-11-34(33)36)37(30-18-12-27(4)13-19-30)31-20-22-32(23-21-31)39(6-2)7-3;1-3-6-9-7-4-5-8-10(9)2/h5,8-25,38H,1,4,6-7,26H2,2-3H3;9H,3-8H2,1-2H3
InChIKeyOYFFWCRGEGINSJ-UHFFFAOYSA-N
XLogP11.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane?
The IUPAC name of 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane (CID 144895996) is 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane is C=Cc1ccc(CNc2ccc(C(c3ccc(N(CC)CC)cc3)=c3ccc(=C)cc3)c3ccccc23)cc1.CCCC1CCCCB1C.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane?
The InChIKey is OYFFWCRGEGINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2.C9H19B/c1-5-28-14-16-29(17-15-28)26-38-36-25-24-35(33-10-8-9-11-34(33)36)37(30-18-12-27(4)13-19-30)31-20-22-32(23-21-31)39(6-2)7-3;1-3-6-9-7-4-5-8-10(9)2/h5,8-25,38H,1,4,6-7,26H2,2-3H3;9H,3-8H2,1-2H3.
What are the key properties of 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane?
4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane has a molecular weight of 646.77 g/mol, XLogP of 11.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-[(4-ethenylphenyl)methyl]naphthalen-1-amine;1-methyl-2-propylborinane is sourced from PubChem (CID 144895996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).