3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine

C46H32N2O — CID 129075776

IUPAC3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=CC2c3cccc(-c4cccc(C5=C[C@H](c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)CC=C5)c4)c3O[C@@H]2C=C1
InChIInChI=1S/C46H32N2O/c1-3-20-39-36(17-1)37-18-2-4-21-40(37)45-44(39)47-28-42(48-45)34-16-9-14-32(27-34)30-12-7-11-29(25-30)31-13-8-15-33(26-31)35-22-10-23-41-38-19-5-6-24-43(38)49-46(35)41/h1-11,13-28,30,38,43H,12H2/t30-,38?,43-/m1/s1
InChIKeyADSLEGFHAFQFPV-HHGXYEBGSA-N
MW628.78 g/mol
LogP11.37
Rot. Bonds4

About 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075776) has the molecular formula C46H32N2O and a molecular weight of 628.78 g/mol. Its IUPAC name is 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129075776
Molecular FormulaC46H32N2O
Molecular Weight628.78 g/mol
Exact Mass628.25
IUPAC Name3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=CC2c3cccc(-c4cccc(C5=C[C@H](c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)CC=C5)c4)c3O[C@@H]2C=C1
InChIInChI=1S/C46H32N2O/c1-3-20-39-36(17-1)37-18-2-4-21-40(37)45-44(39)47-28-42(48-45)34-16-9-14-32(27-34)30-12-7-11-29(25-30)31-13-8-15-33(26-31)35-22-10-23-41-38-19-5-6-24-43(38)49-46(35)41/h1-11,13-28,30,38,43H,12H2/t30-,38?,43-/m1/s1
InChIKeyADSLEGFHAFQFPV-HHGXYEBGSA-N
XLogP11.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129075776) is 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine is C1=CC2c3cccc(-c4cccc(C5=C[C@H](c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)CC=C5)c4)c3O[C@@H]2C=C1.
What is the InChIKey of 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is ADSLEGFHAFQFPV-HHGXYEBGSA-N. The full InChI is InChI=1S/C46H32N2O/c1-3-20-39-36(17-1)37-18-2-4-21-40(37)45-44(39)47-28-42(48-45)34-16-9-14-32(27-34)30-12-7-11-29(25-30)31-13-8-15-33(26-31)35-22-10-23-41-38-19-5-6-24-43(38)49-46(35)41/h1-11,13-28,30,38,43H,12H2/t30-,38?,43-/m1/s1.
What are the key properties of 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 628.78 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).