2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene

C39H24N3O- — CID 163721047

IUPAC2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene
SMILESc1ccc(C2=NC(c3ccc4oc5ccccc5c4c3)[N-]C(c3ccc4ccc5c6ccccc6ccc5c4c3)=N2)cc1
InChIInChI=1S/C39H24N3O/c1-2-9-26(10-3-1)37-40-38(42-39(41-37)28-18-21-36-34(23-28)32-12-6-7-13-35(32)43-36)27-15-14-25-17-19-30-29-11-5-4-8-24(29)16-20-31(30)33(25)22-27/h1-23,39H/q-1
InChIKeyKRPUDBXBKNAMKK-UHFFFAOYSA-N
MW550.64 g/mol
LogP10.33
Rot. Bonds3

About 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene

2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene (PubChem CID 163721047) has the molecular formula C39H24N3O- and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene.

Molecular Properties

Compound Name2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene
PubChem CID163721047
Molecular FormulaC39H24N3O-
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC Name2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene
SMILESc1ccc(C2=NC(c3ccc4oc5ccccc5c4c3)[N-]C(c3ccc4ccc5c6ccccc6ccc5c4c3)=N2)cc1
InChIInChI=1S/C39H24N3O/c1-2-9-26(10-3-1)37-40-38(42-39(41-37)28-18-21-36-34(23-28)32-12-6-7-13-35(32)43-36)27-15-14-25-17-19-30-29-11-5-4-8-24(29)16-20-31(30)33(25)22-27/h1-23,39H/q-1
InChIKeyKRPUDBXBKNAMKK-UHFFFAOYSA-N
XLogP10.33
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 510.33
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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Related Compounds

2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-2-yl)-6-phenyl-3,5-diaza-1-azanidacyclohexa-2,4-diene
CID 163727912
2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028
1-(4-dibenzofuran-3-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-4,6-dien-2-yl)dibenzofuran-3-carbonitrile
CID 163629264
2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
2-chrysen-2-yl-4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176851515
2-[6,8-bis(4-phenylphenyl)dibenzofuran-2-yl]-4,6-diphenyl-1,3-diaza-5-azanidacyclohexa-2,6-diene
CID 142343054
2-[4-[1-[2-[4-(4-naphthalen-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-dien-2-yl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145327198
3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]dibenzofuran-4-yl]carbazole
CID 163944864
2-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58194595
2-phenanthren-3-yl-4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 176616809
2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran
CID 58037141

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene?
The IUPAC name of 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene (CID 163721047) is 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene.
What is the SMILES notation for 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene?
The canonical SMILES for 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene is c1ccc(C2=NC(c3ccc4oc5ccccc5c4c3)[N-]C(c3ccc4ccc5c6ccccc6ccc5c4c3)=N2)cc1.
What is the InChIKey of 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene?
The InChIKey is KRPUDBXBKNAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N3O/c1-2-9-26(10-3-1)37-40-38(42-39(41-37)28-18-21-36-34(23-28)32-12-6-7-13-35(32)43-36)27-15-14-25-17-19-30-29-11-5-4-8-24(29)16-20-31(30)33(25)22-27/h1-23,39H/q-1.
What are the key properties of 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene?
2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene has a molecular weight of 550.64 g/mol, XLogP of 10.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-3-yl-4-dibenzofuran-2-yl-6-phenyl-1,5-diaza-3-azanidacyclohexa-1,5-diene is sourced from PubChem (CID 163721047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).