5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole

C52H33N5 — CID 118968783

IUPAC5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
SMILESc1ccc(-c2cc(-c3cccnc3)nc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c5ccccc45)c3)n2)cc1
InChIInChI=1S/C52H33N5/c1-3-13-34(14-4-1)46-31-47(38-17-12-27-53-32-38)56-52(55-46)37-16-11-15-35(29-37)50-40-20-7-9-22-42(40)51(43-23-10-8-21-41(43)50)36-24-25-48-44(30-36)45-33-54-28-26-49(45)57(48)39-18-5-2-6-19-39/h1-33H
InChIKeyCCYINBUHXOMPRS-UHFFFAOYSA-N
MW727.87 g/mol
LogP13.01
Rot. Bonds6

About 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole

5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole (PubChem CID 118968783) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
PubChem CID118968783
Molecular FormulaC52H33N5
Molecular Weight727.87 g/mol
Exact Mass727.27
IUPAC Name5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
SMILESc1ccc(-c2cc(-c3cccnc3)nc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c5ccccc45)c3)n2)cc1
InChIInChI=1S/C52H33N5/c1-3-13-34(14-4-1)46-31-47(38-17-12-27-53-32-38)56-52(55-46)37-16-11-15-35(29-37)50-40-20-7-9-22-42(40)51(43-23-10-8-21-41(43)50)36-24-25-48-44(30-36)45-33-54-28-26-49(45)57(48)39-18-5-2-6-19-39/h1-33H
InChIKeyCCYINBUHXOMPRS-UHFFFAOYSA-N
XLogP13.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780
5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118604238
8-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-phenylpyrido[4,3-b]indole;5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 161187097
5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 118968813
8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
CID 118968815
8-[4-[6-naphthalen-2-yl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)pyrido[4,3-b]indole
CID 118968771
8-[4-[6-naphthalen-1-yl-2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole;5-(4-phenylphenyl)-8-[4-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 158697190
5-phenyl-8-[6-phenyl-2-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118968748
8-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[4,3-b]indole
CID 135252602
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
9-phenyl-3-[4-[2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-4-yl]naphthalen-1-yl]carbazole
CID 163562263
3-[4-[4-(2,6-dipyridin-3-yl-4-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 164843356

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole?
The IUPAC name of 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole (CID 118968783) is 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole?
The canonical SMILES for 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole is c1ccc(-c2cc(-c3cccnc3)nc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c5ccccc45)c3)n2)cc1.
What is the InChIKey of 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole?
The InChIKey is CCYINBUHXOMPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5/c1-3-13-34(14-4-1)46-31-47(38-17-12-27-53-32-38)56-52(55-46)37-16-11-15-35(29-37)50-40-20-7-9-22-42(40)51(43-23-10-8-21-41(43)50)36-24-25-48-44(30-36)45-33-54-28-26-49(45)57(48)39-18-5-2-6-19-39/h1-33H.
What are the key properties of 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole?
5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole has a molecular weight of 727.87 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole is sourced from PubChem (CID 118968783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).