8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

C50H32N4 — CID 58322662

IUPAC8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESC1=CC2=CC=C3C=CC(c4cc(-c5ccc(-c6cccc7cccnc67)cc5)nc(-c5ccc(-c6cccc7cccnc67)cc5)n4)=C4C=CC(=C1)C2C34
InChIInChI=1S/C50H32N4/c1-6-34-20-21-36-24-26-42(43-27-25-35(7-1)46(34)47(36)43)45-30-44(33-18-14-31(15-19-33)40-12-2-8-37-10-4-28-51-48(37)40)53-50(54-45)39-22-16-32(17-23-39)41-13-3-9-38-11-5-29-52-49(38)41/h1-30,46-47H
InChIKeyXKIBNFPTOBBJEM-UHFFFAOYSA-N
MW688.83 g/mol
LogP11.73
Rot. Bonds5

About 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322662) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
PubChem CID58322662
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESC1=CC2=CC=C3C=CC(c4cc(-c5ccc(-c6cccc7cccnc67)cc5)nc(-c5ccc(-c6cccc7cccnc67)cc5)n4)=C4C=CC(=C1)C2C34
InChIInChI=1S/C50H32N4/c1-6-34-20-21-36-24-26-42(43-27-25-35(7-1)46(34)47(36)43)45-30-44(33-18-14-31(15-19-33)40-12-2-8-37-10-4-28-51-48(37)40)53-50(54-45)39-22-16-32(17-23-39)41-13-3-9-38-11-5-29-52-49(38)41/h1-30,46-47H
InChIKeyXKIBNFPTOBBJEM-UHFFFAOYSA-N
XLogP11.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322662) is 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is C1=CC2=CC=C3C=CC(c4cc(-c5ccc(-c6cccc7cccnc67)cc5)nc(-c5ccc(-c6cccc7cccnc67)cc5)n4)=C4C=CC(=C1)C2C34.
What is the InChIKey of 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is XKIBNFPTOBBJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-6-34-20-21-36-24-26-42(43-27-25-35(7-1)46(34)47(36)43)45-30-44(33-18-14-31(15-19-33)40-12-2-8-37-10-4-28-51-48(37)40)53-50(54-45)39-22-16-32(17-23-39)41-13-3-9-38-11-5-29-52-49(38)41/h1-30,46-47H.
What are the key properties of 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 688.83 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(10b,10c-dihydropyren-1-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).