2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene

C43H30N2 — CID 58121907

IUPAC2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene
SMILESC(=C/c1ccc(-c2c3ccccc3c(-c3ccc(/C=C/c4ccccc4)cc3)c3c2nc2ccccn23)cc1)\c1ccccc1
InChIInChI=1S/C43H30N2/c1-3-11-31(12-4-1)18-20-33-22-26-35(27-23-33)40-37-15-7-8-16-38(37)41(43-42(40)44-39-17-9-10-30-45(39)43)36-28-24-34(25-29-36)21-19-32-13-5-2-6-14-32/h1-30H/b20-18+,21-19+
InChIKeyBQSSCYQFOUAXDS-FRCMOREXSA-N
MW574.73 g/mol
LogP11.32
Rot. Bonds6

About 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene

2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene (PubChem CID 58121907) has the molecular formula C43H30N2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene.

Molecular Properties

Compound Name2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene
PubChem CID58121907
Molecular FormulaC43H30N2
Molecular Weight574.73 g/mol
Exact Mass574.24
IUPAC Name2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene
SMILESC(=C/c1ccc(-c2c3ccccc3c(-c3ccc(/C=C/c4ccccc4)cc3)c3c2nc2ccccn23)cc1)\c1ccccc1
InChIInChI=1S/C43H30N2/c1-3-11-31(12-4-1)18-20-33-22-26-35(27-23-33)40-37-15-7-8-16-38(37)41(43-42(40)44-39-17-9-10-30-45(39)43)36-28-24-34(25-29-36)21-19-32-13-5-2-6-14-32/h1-30H/b20-18+,21-19+
InChIKeyBQSSCYQFOUAXDS-FRCMOREXSA-N
XLogP11.32
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene?
The IUPAC name of 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene (CID 58121907) is 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene.
What is the SMILES notation for 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene?
The canonical SMILES for 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene is C(=C/c1ccc(-c2c3ccccc3c(-c3ccc(/C=C/c4ccccc4)cc3)c3c2nc2ccccn23)cc1)\c1ccccc1.
What is the InChIKey of 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene?
The InChIKey is BQSSCYQFOUAXDS-FRCMOREXSA-N. The full InChI is InChI=1S/C43H30N2/c1-3-11-31(12-4-1)18-20-33-22-26-35(27-23-33)40-37-15-7-8-16-38(37)41(43-42(40)44-39-17-9-10-30-45(39)43)36-28-24-34(25-29-36)21-19-32-13-5-2-6-14-32/h1-30H/b20-18+,21-19+.
What are the key properties of 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene?
2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene has a molecular weight of 574.73 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[4-[(E)-2-phenylethenyl]phenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaene is sourced from PubChem (CID 58121907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).