acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline

C38H35N3 — CID 143239809

IUPACacetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline
SMILESC#C.C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-c2cc(-c3cccc(N)c3)nc(-c3cccc(NC)c3)c2)c1
InChIInChI=1S/C36H33N3.C2H2/c1-4-11-25(5-2)29-18-30(26-12-7-6-8-13-26)20-31(19-29)32-23-35(27-14-9-16-33(37)21-27)39-36(24-32)28-15-10-17-34(22-28)38-3;1-2/h4-24,38H,37H2,1-3H3;1-2H/b11-4-,25-5+;
InChIKeySPKGJLGXESZNNC-JTFXKNGRSA-N
MW533.72 g/mol
LogP9.60
Rot. Bonds7

About acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline

acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline (PubChem CID 143239809) has the molecular formula C38H35N3 and a molecular weight of 533.72 g/mol. Its IUPAC name is acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline.

Molecular Properties

Compound Nameacetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline
PubChem CID143239809
Molecular FormulaC38H35N3
Molecular Weight533.72 g/mol
Exact Mass533.28
IUPAC Nameacetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline
SMILESC#C.C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-c2cc(-c3cccc(N)c3)nc(-c3cccc(NC)c3)c2)c1
InChIInChI=1S/C36H33N3.C2H2/c1-4-11-25(5-2)29-18-30(26-12-7-6-8-13-26)20-31(19-29)32-23-35(27-14-9-16-33(37)21-27)39-36(24-32)28-15-10-17-34(22-28)38-3;1-2/h4-24,38H,37H2,1-3H3;1-2H/b11-4-,25-5+;
InChIKeySPKGJLGXESZNNC-JTFXKNGRSA-N
XLogP9.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline
CID 143239907
3-[6-(3-aminophenyl)-4-[4-(3,5-diphenylphenyl)phenyl]-2-pyridinyl]aniline
CID 143332124
3-[4-[3-(methylamino)phenyl]-6-phenyl-1,3,5-triazin-2-yl]aniline
CID 143239836
2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine
CID 143250772
1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine
CID 144892717
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine
CID 144772412
ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine
CID 143239971
N-(4-hexa-2,4-dien-3-ylphenyl)-4-(3-phenylphenyl)aniline
CID 123475710
5-[6-[3,5-bis(methylamino)phenyl]-2-phenylpyrimidin-4-yl]-3-N-methylbenzene-1,3-diamine
CID 143240013

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline?
The IUPAC name of acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline (CID 143239809) is acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline.
What is the SMILES notation for acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline?
The canonical SMILES for acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline is C#C.C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-c2cc(-c3cccc(N)c3)nc(-c3cccc(NC)c3)c2)c1.
What is the InChIKey of acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline?
The InChIKey is SPKGJLGXESZNNC-JTFXKNGRSA-N. The full InChI is InChI=1S/C36H33N3.C2H2/c1-4-11-25(5-2)29-18-30(26-12-7-6-8-13-26)20-31(19-29)32-23-35(27-14-9-16-33(37)21-27)39-36(24-32)28-15-10-17-34(22-28)38-3;1-2/h4-24,38H,37H2,1-3H3;1-2H/b11-4-,25-5+;.
What are the key properties of acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline?
acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline has a molecular weight of 533.72 g/mol, XLogP of 9.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline is sourced from PubChem (CID 143239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).