5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole

C53H34N4 — CID 118604238

IUPAC5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3cnccc3n4-c3ccccc3)nc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)n2)cc1
InChIInChI=1S/C53H34N4/c1-4-15-35(16-5-1)47-33-48(37-27-28-49-45(32-37)46-34-54-30-29-50(46)57(49)40-21-8-3-9-22-40)56-53(55-47)39-20-14-19-38(31-39)52-43-25-12-10-23-41(43)51(36-17-6-2-7-18-36)42-24-11-13-26-44(42)52/h1-34H
InChIKeyIIHBYKFQYFPMBV-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.61
Rot. Bonds6

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

5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole (PubChem CID 118604238) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
PubChem CID118604238
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3cnccc3n4-c3ccccc3)nc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)n2)cc1
InChIInChI=1S/C53H34N4/c1-4-15-35(16-5-1)47-33-48(37-27-28-49-45(32-37)46-34-54-30-29-50(46)57(49)40-21-8-3-9-22-40)56-53(55-47)39-20-14-19-38(31-39)52-43-25-12-10-23-41(43)51(36-17-6-2-7-18-36)42-24-11-13-26-44(42)52/h1-34H
InChIKeyIIHBYKFQYFPMBV-UHFFFAOYSA-N
XLogP13.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780
5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
CID 118968783
5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 118968813
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
5-phenyl-8-[6-phenyl-2-[6-(10-phenylanthracen-9-yl)-2-pyridinyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118968748
8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
CID 118968815
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
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
8-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]pyrido[4,3-b]indole
CID 135252602
9-phenyl-3,6-bis(2-phenyl-6-pyridin-4-ylpyrimidin-4-yl)carbazole
CID 167146293
8-[2-(9,10-diphenylanthracen-2-yl)phenyl]-5-phenylpyrido[4,3-b]indole
CID 118601871

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole?
The IUPAC name of 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole (CID 118604238) is 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole?
The canonical SMILES for 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole is c1ccc(-c2cc(-c3ccc4c(c3)c3cnccc3n4-c3ccccc3)nc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)n2)cc1.
What is the InChIKey of 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole?
The InChIKey is IIHBYKFQYFPMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-15-35(16-5-1)47-33-48(37-27-28-49-45(32-37)46-34-54-30-29-50(46)57(49)40-21-8-3-9-22-40)56-53(55-47)39-20-14-19-38(31-39)52-43-25-12-10-23-41(43)51(36-17-6-2-7-18-36)42-24-11-13-26-44(42)52/h1-34H.
What are the key properties of 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole?
5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole is sourced from PubChem (CID 118604238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).