9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene

C44H36 — CID 143980808

IUPAC9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene
SMILESC/C=C\c1c(C)ccc2cc(C/C=C\C(=C/C)c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)ccc12
InChIInChI=1S/C44H36/c1-4-11-39-30(3)18-20-37-26-31(19-25-41(37)39)12-10-14-32(5-2)33-21-22-35-28-38(24-23-34(35)27-33)44-29-36-13-6-7-15-40(36)42-16-8-9-17-43(42)44/h4-11,13-29H,12H2,1-3H3/b11-4-,14-10-,32-5+
InChIKeyYTQLQUGAZUZNID-QXBVZAFHSA-N
MW564.77 g/mol
LogP12.51
Rot. Bonds6

About 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene

9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene (PubChem CID 143980808) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene.

Molecular Properties

Compound Name9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene
PubChem CID143980808
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene
SMILESC/C=C\c1c(C)ccc2cc(C/C=C\C(=C/C)c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)ccc12
InChIInChI=1S/C44H36/c1-4-11-39-30(3)18-20-37-26-31(19-25-41(37)39)12-10-14-32(5-2)33-21-22-35-28-38(24-23-34(35)27-33)44-29-36-13-6-7-15-40(36)42-16-8-9-17-43(42)44/h4-11,13-29H,12H2,1-3H3/b11-4-,14-10-,32-5+
InChIKeyYTQLQUGAZUZNID-QXBVZAFHSA-N
XLogP12.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene with MolForge

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Related Compounds

2-methyl-1-prop-1-enylnaphthalene
CID 123646968
2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene
CID 143535661
3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
CID 143808978
ethane;4-ethenyl-2-(4-phenanthren-9-ylphenyl)-3-[(Z)-prop-1-enyl]phenanthrene
CID 143743010
3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline
CID 138600432
CID 58544582
CID 58544582
9-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]phenanthrene
CID 23386729
(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
9-[3-ethenyl-4-naphthalen-2-yl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 143595046
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane
CID 144659931
1-ethenyl-2-methylphenanthrene
CID 18927842

Frequently Asked Questions

What is the IUPAC name of 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene?
The IUPAC name of 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene (CID 143980808) is 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene.
What is the SMILES notation for 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene?
The canonical SMILES for 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene is C/C=C\c1c(C)ccc2cc(C/C=C\C(=C/C)c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)ccc12.
What is the InChIKey of 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene?
The InChIKey is YTQLQUGAZUZNID-QXBVZAFHSA-N. The full InChI is InChI=1S/C44H36/c1-4-11-39-30(3)18-20-37-26-31(19-25-41(37)39)12-10-14-32(5-2)33-21-22-35-28-38(24-23-34(35)27-33)44-29-36-13-6-7-15-40(36)42-16-8-9-17-43(42)44/h4-11,13-29H,12H2,1-3H3/b11-4-,14-10-,32-5+.
What are the key properties of 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene?
9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene has a molecular weight of 564.77 g/mol, XLogP of 12.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[(2E,4Z)-6-[6-methyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]hexa-2,4-dien-3-yl]naphthalen-2-yl]phenanthrene is sourced from PubChem (CID 143980808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).