N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine

C45H33N3 — CID 142352670

IUPACN-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine
SMILESC=CC1=C(N=C)N(c2ccccn2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)cc2C1(C)C
InChIInChI=1S/C45H33N3/c1-5-38-44(46-4)48(41-15-8-9-26-47-41)40-25-20-31(27-39(40)45(38,2)3)32-23-24-35(34-14-7-6-13-33(32)34)36-21-18-30-17-16-28-11-10-12-29-19-22-37(36)43(30)42(28)29/h5-27H,1,4H2,2-3H3
InChIKeyHDWGFDHBLUNFBW-UHFFFAOYSA-N
MW615.78 g/mol
LogP11.99
Rot. Bonds5

About N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine

N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine (PubChem CID 142352670) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine.

Molecular Properties

Compound NameN-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine
PubChem CID142352670
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC NameN-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine
SMILESC=CC1=C(N=C)N(c2ccccn2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)cc2C1(C)C
InChIInChI=1S/C45H33N3/c1-5-38-44(46-4)48(41-15-8-9-26-47-41)40-25-20-31(27-39(40)45(38,2)3)32-23-24-35(34-14-7-6-13-33(32)34)36-21-18-30-17-16-28-11-10-12-29-19-22-37(36)43(30)42(28)29/h5-27H,1,4H2,2-3H3
InChIKeyHDWGFDHBLUNFBW-UHFFFAOYSA-N
XLogP11.99
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-ethenyl-4,4-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-1-pyridin-2-ylquinolin-2-yl]methanimine
CID 142352589
N-[3-ethenyl-4,4-dimethyl-1-pyridin-2-yl-6-(10-pyridin-4-ylanthracen-9-yl)quinolin-2-yl]methanimine
CID 142352699
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]
CID 140945746
4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 166684989
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
CID 123656103

Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine?
The IUPAC name of N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine (CID 142352670) is N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine.
What is the SMILES notation for N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine?
The canonical SMILES for N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine is C=CC1=C(N=C)N(c2ccccn2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4ccccc34)cc2C1(C)C.
What is the InChIKey of N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine?
The InChIKey is HDWGFDHBLUNFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-5-38-44(46-4)48(41-15-8-9-26-47-41)40-25-20-31(27-39(40)45(38,2)3)32-23-24-35(34-14-7-6-13-33(32)34)36-21-18-30-17-16-28-11-10-12-29-19-22-37(36)43(30)42(28)29/h5-27H,1,4H2,2-3H3.
What are the key properties of N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine?
N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine has a molecular weight of 615.78 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethenyl-4,4-dimethyl-6-(4-pyren-1-ylnaphthalen-1-yl)-1-pyridin-2-ylquinolin-2-yl]methanimine is sourced from PubChem (CID 142352670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).