10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine

C22H16N2 — CID 143847567

IUPAC10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine
SMILESC=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1nccnc21
InChIInChI=1S/C22H16N2/c1-3-7-15(4-2)16-10-11-19-20(14-16)17-8-5-6-9-18(17)21-22(19)24-13-12-23-21/h3-14H,1-2H2/b15-7+
InChIKeyHNLIZKXCIBPFMW-VIZOYTHASA-N
MW308.38 g/mol
LogP5.69
Rot. Bonds3

About 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine

10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine (PubChem CID 143847567) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine
PubChem CID143847567
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine
SMILESC=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1nccnc21
InChIInChI=1S/C22H16N2/c1-3-7-15(4-2)16-10-11-19-20(14-16)17-8-5-6-9-18(17)21-22(19)24-13-12-23-21/h3-14H,1-2H2/b15-7+
InChIKeyHNLIZKXCIBPFMW-VIZOYTHASA-N
XLogP5.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

10-chlorophenanthro[9,10-b]pyrazine
CID 121296750
iridium(3+);bis(phenanthro[9,10-b]pyrazine)
CID 160728362
10-bromophenanthro[9,10-b]pyrazine
CID 58224572
7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 143948864
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine
CID 144963579
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9H-carbazole
CID 167223078
16-[(3E)-hexa-1,3,5-trien-3-yl]-20-(9,9'-spirobi[fluorene]-2-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 142363382
5,6-bis(ethenyl)benzo[f]quinoxaline
CID 145147598
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642

Frequently Asked Questions

What is the IUPAC name of 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine (CID 143847567) is 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine is C=C/C=C(\C=C)c1ccc2c(c1)c1ccccc1c1nccnc21.
What is the InChIKey of 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is HNLIZKXCIBPFMW-VIZOYTHASA-N. The full InChI is InChI=1S/C22H16N2/c1-3-7-15(4-2)16-10-11-19-20(14-16)17-8-5-6-9-18(17)21-22(19)24-13-12-23-21/h3-14H,1-2H2/b15-7+.
What are the key properties of 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine?
10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 308.38 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 143847567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).