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

C40H30N12 — CID 166686737

IUPAC2-[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
SMILESC/C=C\C(=C/CC)n1c(-c2cc(-c3nc4nccnc4n3-c3ccccc3)cc(-c3nc4nccnc4n3-c3ccccc3)c2)nc2nccnc21
InChIInChI=1S/C40H30N12/c1-3-11-29(12-4-2)50-35(47-32-38(50)44-20-17-41-32)26-23-27(36-48-33-39(45-21-18-42-33)51(36)30-13-7-5-8-14-30)25-28(24-26)37-49-34-40(46-22-19-43-34)52(37)31-15-9-6-10-16-31/h3,5-25H,4H2,1-2H3/b11-3-,29-12+
InChIKeyFNDOMPUJFCMASZ-MRSDTCMUSA-N
MW678.76 g/mol
LogP7.91
Rot. Bonds8

About 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

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 (PubChem CID 166686737) has the molecular formula C40H30N12 and a molecular weight of 678.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166686737
Molecular FormulaC40H30N12
Molecular Weight678.76 g/mol
Exact Mass678.27
IUPAC Name2-[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
SMILESC/C=C\C(=C/CC)n1c(-c2cc(-c3nc4nccnc4n3-c3ccccc3)cc(-c3nc4nccnc4n3-c3ccccc3)c2)nc2nccnc21
InChIInChI=1S/C40H30N12/c1-3-11-29(12-4-2)50-35(47-32-38(50)44-20-17-41-32)26-23-27(36-48-33-39(45-21-18-42-33)51(36)30-13-7-5-8-14-30)25-28(24-26)37-49-34-40(46-22-19-43-34)52(37)31-15-9-6-10-16-31/h3,5-25H,4H2,1-2H3/b11-3-,29-12+
InChIKeyFNDOMPUJFCMASZ-MRSDTCMUSA-N
XLogP7.91
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C(=C/CC)n1c(-c2cc(-c3nc4nccnc4n3-c3ccccc3)cc(-c3nc4nccnc4n3-c3ccccc3)c2)nc2nccnc21.
What is the InChIKey of 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?
The InChIKey is FNDOMPUJFCMASZ-MRSDTCMUSA-N. The full InChI is InChI=1S/C40H30N12/c1-3-11-29(12-4-2)50-35(47-32-38(50)44-20-17-41-32)26-23-27(36-48-33-39(45-21-18-42-33)51(36)30-13-7-5-8-14-30)25-28(24-26)37-49-34-40(46-22-19-43-34)52(37)31-15-9-6-10-16-31/h3,5-25H,4H2,1-2H3/b11-3-,29-12+.
What are the key properties of 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?
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 has a molecular weight of 678.76 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166686737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).