(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine

C39H39N3 — CID 143250798

IUPAC(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine
SMILESC=C/C(=C\C=C/C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(C(/C=C/N)=C(/C=C\CC)NC)c2)n1
InChIInChI=1S/C39H39N3/c1-5-8-14-29(7-3)38-27-35(32-22-20-31(21-23-32)30-15-11-10-12-16-30)28-39(42-38)34-18-13-17-33(26-34)36(24-25-40)37(41-4)19-9-6-2/h5,7-28,41H,3,6,40H2,1-2,4H3/b8-5-,19-9-,25-24+,29-14+,37-36-
InChIKeyBUKLSIVONKFWML-ZQZUMXOZSA-N
MW549.76 g/mol
LogP9.60
Rot. Bonds11

About (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine

(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine (PubChem CID 143250798) has the molecular formula C39H39N3 and a molecular weight of 549.76 g/mol. Its IUPAC name is (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine
PubChem CID143250798
Molecular FormulaC39H39N3
Molecular Weight549.76 g/mol
Exact Mass549.31
IUPAC Name(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine
SMILESC=C/C(=C\C=C/C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(C(/C=C/N)=C(/C=C\CC)NC)c2)n1
InChIInChI=1S/C39H39N3/c1-5-8-14-29(7-3)38-27-35(32-22-20-31(21-23-32)30-15-11-10-12-16-30)28-39(42-38)34-18-13-17-33(26-34)36(24-25-40)37(41-4)19-9-6-2/h5,7-28,41H,3,6,40H2,1-2,4H3/b8-5-,19-9-,25-24+,29-14+,37-36-
InChIKeyBUKLSIVONKFWML-ZQZUMXOZSA-N
XLogP9.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]phenyl]-3-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]phenyl]-5-phenylbenzene
CID 143388720
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-4'-yl)pyridine
CID 142356499
4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine
CID 175623082
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 123919872
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
4-(3-bromophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine
CID 143850700
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167266008
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
ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine?
The IUPAC name of (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine (CID 143250798) is (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine?
The canonical SMILES for (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine is C=C/C(=C\C=C/C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(C(/C=C/N)=C(/C=C\CC)NC)c2)n1.
What is the InChIKey of (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine?
The InChIKey is BUKLSIVONKFWML-ZQZUMXOZSA-N. The full InChI is InChI=1S/C39H39N3/c1-5-8-14-29(7-3)38-27-35(32-22-20-31(21-23-32)30-15-11-10-12-16-30)28-39(42-38)34-18-13-17-33(26-34)36(24-25-40)37(41-4)19-9-6-2/h5,7-28,41H,3,6,40H2,1-2,4H3/b8-5-,19-9-,25-24+,29-14+,37-36-.
What are the key properties of (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine?
(1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine has a molecular weight of 549.76 g/mol, XLogP of 9.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-3-[3-[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(4-phenylphenyl)-2-pyridinyl]phenyl]-4-N-methylocta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 143250798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).