(1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine

C38H27N3 — CID 89336632

IUPAC(1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)c1cc(-c2ccncc2)c2ccc3c(-c4ccccc4)cc(-c4ccncc4)c4ccc1c2c43
InChIInChI=1S/C38H27N3/c1-2-6-25(13-18-39)33-23-35(27-14-19-40-20-15-27)31-12-10-30-34(26-7-4-3-5-8-26)24-36(28-16-21-41-22-17-28)32-11-9-29(33)37(31)38(30)32/h2-24H,1,39H2/b18-13-,25-6+
InChIKeyPJQKCXAQIPHQQT-RPGDSQPXSA-N
MW525.66 g/mol
LogP9.42
Rot. Bonds6

About (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine

(1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine (PubChem CID 89336632) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine
PubChem CID89336632
Molecular FormulaC38H27N3
Molecular Weight525.66 g/mol
Exact Mass525.22
IUPAC Name(1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)c1cc(-c2ccncc2)c2ccc3c(-c4ccccc4)cc(-c4ccncc4)c4ccc1c2c43
InChIInChI=1S/C38H27N3/c1-2-6-25(13-18-39)33-23-35(27-14-19-40-20-15-27)31-12-10-30-34(26-7-4-3-5-8-26)24-36(28-16-21-41-22-17-28)32-11-9-29(33)37(31)38(30)32/h2-24H,1,39H2/b18-13-,25-6+
InChIKeyPJQKCXAQIPHQQT-RPGDSQPXSA-N
XLogP9.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 59.42
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;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
4-(7-phenyl-3-pyridin-4-ylpyren-1-yl)pyridine
CID 58028964
6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 70830700
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine
CID 144568528
4-[4-[2,4-diphenyl-5-(4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
CID 67990612
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene
CID 158905103
3-[3,6,8-tris(3-phenylphenyl)pyren-1-yl]pyridine
CID 58924974
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
CID 59993828

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine (CID 89336632) is (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)c1cc(-c2ccncc2)c2ccc3c(-c4ccccc4)cc(-c4ccncc4)c4ccc1c2c43.
What is the InChIKey of (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine?
The InChIKey is PJQKCXAQIPHQQT-RPGDSQPXSA-N. The full InChI is InChI=1S/C38H27N3/c1-2-6-25(13-18-39)33-23-35(27-14-19-40-20-15-27)31-12-10-30-34(26-7-4-3-5-8-26)24-36(28-16-21-41-22-17-28)32-11-9-29(33)37(31)38(30)32/h2-24H,1,39H2/b18-13-,25-6+.
What are the key properties of (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine?
(1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine has a molecular weight of 525.66 g/mol, XLogP of 9.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(6-phenyl-3,8-dipyridin-4-ylpyren-1-yl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89336632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).