2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline

C61H45N3 — CID 144553985

IUPAC2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline
SMILESC=C/C=C(\C=C)c1cccc(NC)c1C=C.c1cnc2ccc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8cnc9ccccc9c8)cc7)ccc7ccc4c5c76)cc3)cc2c1
InChIInChI=1S/C46H28N2.C15H17N/c1-2-6-43-36(4-1)27-38(28-48-43)30-9-13-32(14-10-30)40-21-16-34-17-22-41-39(20-15-33-18-23-42(40)46(34)45(33)41)31-11-7-29(8-12-31)35-19-24-44-37(26-35)5-3-25-47-44;1-5-9-12(6-2)14-10-8-11-15(16-4)13(14)7-3/h1-28H;5-11,16H,1-3H2,4H3/b;12-9+
InChIKeyJAJBMPUWMJXEAY-UWHSOXSGSA-N
MW820.05 g/mol
LogP16.48
Rot. Bonds9

About 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline

2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline (PubChem CID 144553985) has the molecular formula C61H45N3 and a molecular weight of 820.05 g/mol. Its IUPAC name is 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline.

Molecular Properties

Compound Name2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline
PubChem CID144553985
Molecular FormulaC61H45N3
Molecular Weight820.05 g/mol
Exact Mass819.36
IUPAC Name2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline
SMILESC=C/C=C(\C=C)c1cccc(NC)c1C=C.c1cnc2ccc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8cnc9ccccc9c8)cc7)ccc7ccc4c5c76)cc3)cc2c1
InChIInChI=1S/C46H28N2.C15H17N/c1-2-6-43-36(4-1)27-38(28-48-43)30-9-13-32(14-10-30)40-21-16-34-17-22-41-39(20-15-33-18-23-42(40)46(34)45(33)41)31-11-7-29(8-12-31)35-19-24-44-37(26-35)5-3-25-47-44;1-5-9-12(6-2)14-10-8-11-15(16-4)13(14)7-3/h1-28H;5-11,16H,1-3H2,4H3/b;12-9+
InChIKeyJAJBMPUWMJXEAY-UWHSOXSGSA-N
XLogP16.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.05
LogP ≤ 516.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(prop-1-ene);6-[6-(3-quinolin-6-ylphenyl)pyren-1-yl]quinoline;3-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]quinoline
CID 144604853
6-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]quinoline
CID 144554033
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
3-[4-[4,6-di(quinolin-6-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 122426517
6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline
CID 167411285
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline;8-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 159550988
3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline
CID 118314083
3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine
CID 59845101
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402315

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline?
The IUPAC name of 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline (CID 144553985) is 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline.
What is the SMILES notation for 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline?
The canonical SMILES for 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline is C=C/C=C(\C=C)c1cccc(NC)c1C=C.c1cnc2ccc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8cnc9ccccc9c8)cc7)ccc7ccc4c5c76)cc3)cc2c1.
What is the InChIKey of 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline?
The InChIKey is JAJBMPUWMJXEAY-UWHSOXSGSA-N. The full InChI is InChI=1S/C46H28N2.C15H17N/c1-2-6-43-36(4-1)27-38(28-48-43)30-9-13-32(14-10-30)40-21-16-34-17-22-41-39(20-15-33-18-23-42(40)46(34)45(33)41)31-11-7-29(8-12-31)35-19-24-44-37(26-35)5-3-25-47-44;1-5-9-12(6-2)14-10-8-11-15(16-4)13(14)7-3/h1-28H;5-11,16H,1-3H2,4H3/b;12-9+.
What are the key properties of 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline?
2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline has a molecular weight of 820.05 g/mol, XLogP of 16.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline;3-[4-[6-(4-quinolin-6-ylphenyl)pyren-1-yl]phenyl]quinoline is sourced from PubChem (CID 144553985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).