9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine

C19H18N4 — CID 154648335

IUPAC9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine
SMILESC/C=C\C=C(/C=C\C)n1c(-c2ccccc2)nc2cncnc21
InChIInChI=1S/C19H18N4/c1-3-5-12-16(9-4-2)23-18(15-10-7-6-8-11-15)22-17-13-20-14-21-19(17)23/h3-14H,1-2H3/b5-3-,9-4-,16-12+
InChIKeyYEPRXVMSVSDYFX-WVZINWSFSA-N
MW302.38 g/mol
LogP4.49
Rot. Bonds4

About 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine

9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine (PubChem CID 154648335) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine.

Molecular Properties

Compound Name9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine
PubChem CID154648335
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine
SMILESC/C=C\C=C(/C=C\C)n1c(-c2ccccc2)nc2cncnc21
InChIInChI=1S/C19H18N4/c1-3-5-12-16(9-4-2)23-18(15-10-7-6-8-11-15)22-17-13-20-14-21-19(17)23/h3-14H,1-2H3/b5-3-,9-4-,16-12+
InChIKeyYEPRXVMSVSDYFX-WVZINWSFSA-N
XLogP4.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylbenzimidazole
CID 134447803
1-(8-phenylpurin-9-yl)propan-2-amine
CID 82665271
tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate
CID 143141149
2-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-phenylquinoxaline
CID 143718934
5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-phenylpyrimidine
CID 139472537
2-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 135197445
14-[4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazol-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508272
7-methyl-8-phenylpurine
CID 67891584
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole
CID 155323560
N-methyl-N-propyl-8-pyridin-3-ylpurin-9-amine
CID 68522171
2-[3,5-bis(3-phenylimidazo[4,5-b]pyrazin-2-yl)phenyl]-3-[(2Z,4E)-hepta-2,4-dien-4-yl]imidazo[4,5-b]pyrazine
CID 166686737
9-chloro-8-methylpurine
CID 174882940

Frequently Asked Questions

What is the IUPAC name of 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine?
The IUPAC name of 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine (CID 154648335) is 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine.
What is the SMILES notation for 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine?
The canonical SMILES for 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine is C/C=C\C=C(/C=C\C)n1c(-c2ccccc2)nc2cncnc21.
What is the InChIKey of 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine?
The InChIKey is YEPRXVMSVSDYFX-WVZINWSFSA-N. The full InChI is InChI=1S/C19H18N4/c1-3-5-12-16(9-4-2)23-18(15-10-7-6-8-11-15)22-17-13-20-14-21-19(17)23/h3-14H,1-2H3/b5-3-,9-4-,16-12+.
What are the key properties of 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine?
9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine has a molecular weight of 302.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-8-phenylpurine is sourced from PubChem (CID 154648335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).