9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine

C39H25N3 — CID 164805899

IUPAC9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4cc5c(ccc6ccccc65)nc4c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C39H25N3/c1-4-13-27(14-5-1)36-37(28-15-6-2-7-16-28)42-39(38(41-36)29-17-8-3-9-18-29)31-21-20-30-24-33-32-19-11-10-12-26(32)22-23-34(33)40-35(30)25-31/h1-25H
InChIKeyKKSNMOHLRSVNOV-UHFFFAOYSA-N
MW535.65 g/mol
LogP10.00
Rot. Bonds4

About 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine

9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine (PubChem CID 164805899) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine.

Molecular Properties

Compound Name9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine
PubChem CID164805899
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4cc5c(ccc6ccccc65)nc4c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C39H25N3/c1-4-13-27(14-5-1)36-37(28-15-6-2-7-16-28)42-39(38(41-36)29-17-8-3-9-18-29)31-21-20-30-24-33-32-19-11-10-12-26(32)22-23-34(33)40-35(30)25-31/h1-25H
InChIKeyKKSNMOHLRSVNOV-UHFFFAOYSA-N
XLogP10.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

13-(4-benzo[a]acridin-5-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;5-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[a]acridine;9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine
CID 164999029
N,N-dimethylbenzo[a]acridin-9-amine
CID 23422075
6-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-2,3-diphenylquinoxaline
CID 167087449
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
3-[4-(3-phenylquinoxalin-2-yl)phenyl]phenanthridine
CID 155792785
11-[4-(2,3,4,5-tetraphenylphenyl)phenyl]benzo[a]acridine
CID 164805892
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
2-dibenzotellurophen-2-yl-3-phenylquinoxaline
CID 168739989
1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
CID 158841778
5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 157359953
1-[3-[4-(3-phenylphenyl)phenyl]phenyl]-3-[4-[4-(3-phenylphenyl)phenyl]phenyl]benzo[f]quinazoline
CID 118529117
7-naphthalen-1-yl-4-(4-phenylphenyl)quinazoline
CID 159038864

Frequently Asked Questions

What is the IUPAC name of 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine?
The IUPAC name of 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine (CID 164805899) is 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine.
What is the SMILES notation for 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine?
The canonical SMILES for 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine is c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4cc5c(ccc6ccccc65)nc4c3)nc2-c2ccccc2)cc1.
What is the InChIKey of 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine?
The InChIKey is KKSNMOHLRSVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-4-13-27(14-5-1)36-37(28-15-6-2-7-16-28)42-39(38(41-36)29-17-8-3-9-18-29)31-21-20-30-24-33-32-19-11-10-12-26(32)22-23-34(33)40-35(30)25-31/h1-25H.
What are the key properties of 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine?
9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine has a molecular weight of 535.65 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5,6-triphenylpyrazin-2-yl)benzo[a]acridine is sourced from PubChem (CID 164805899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).