3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H36N2O — CID 129063470

IUPAC3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=CC(c2ccc3cc(-c4ccc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc4)ccc3c2)CC=C1c1cccc2c1oc1ccccc12
InChIInChI=1S/C56H36N2O/c1-3-14-49-46(11-1)47-12-2-4-15-50(47)55-54(49)57-34-52(58-55)44-10-7-9-39(33-44)35-19-21-36(22-20-35)40-27-29-43-32-41(28-30-42(43)31-40)37-23-25-38(26-24-37)45-16-8-17-51-48-13-5-6-18-53(48)59-56(45)51/h1-23,25-34,37H,24H2
InChIKeyXYRGYNQJHZYZGM-UHFFFAOYSA-N
MW752.92 g/mol
LogP15.12
Rot. Bonds5

About 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063470) has the molecular formula C56H36N2O and a molecular weight of 752.92 g/mol. Its IUPAC name is 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063470
Molecular FormulaC56H36N2O
Molecular Weight752.92 g/mol
Exact Mass752.28
IUPAC Name3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=CC(c2ccc3cc(-c4ccc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc4)ccc3c2)CC=C1c1cccc2c1oc1ccccc12
InChIInChI=1S/C56H36N2O/c1-3-14-49-46(11-1)47-12-2-4-15-50(47)55-54(49)57-34-52(58-55)44-10-7-9-39(33-44)35-19-21-36(22-20-35)40-27-29-43-32-41(28-30-42(43)31-40)37-23-25-38(26-24-37)45-16-8-17-51-48-13-5-6-18-53(48)59-56(45)51/h1-23,25-34,37H,24H2
InChIKeyXYRGYNQJHZYZGM-UHFFFAOYSA-N
XLogP15.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 515.12
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-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063470) is 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is C1=CC(c2ccc3cc(-c4ccc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc4)ccc3c2)CC=C1c1cccc2c1oc1ccccc12.
What is the InChIKey of 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is XYRGYNQJHZYZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O/c1-3-14-49-46(11-1)47-12-2-4-15-50(47)55-54(49)57-34-52(58-55)44-10-7-9-39(33-44)35-19-21-36(22-20-35)40-27-29-43-32-41(28-30-42(43)31-40)37-23-25-38(26-24-37)45-16-8-17-51-48-13-5-6-18-53(48)59-56(45)51/h1-23,25-34,37H,24H2.
What are the key properties of 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 752.92 g/mol, XLogP of 15.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[6-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).