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

C50H32N4 — CID 58322642

IUPAC4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESC1=CC2=C3C(=CC=C4C=CC(c5cc(-c6ccc(-c7ccnc8ccccc78)cc6)nc(-c6ccc(-c7ccnc8ccccc78)cc6)n5)=C(C=C2)C43)C1
InChIInChI=1S/C50H32N4/c1-3-10-44-40(8-1)38(26-28-51-44)31-12-16-33(17-13-31)46-30-47(42-24-22-36-19-18-34-6-5-7-35-23-25-43(42)49(36)48(34)35)54-50(53-46)37-20-14-32(15-21-37)39-27-29-52-45-11-4-2-9-41(39)45/h1-5,7-30,49H,6H2
InChIKeyNGAAWYFCAQHPLL-UHFFFAOYSA-N
MW688.83 g/mol
LogP11.87
Rot. Bonds5

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

4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322642) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
PubChem CID58322642
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESC1=CC2=C3C(=CC=C4C=CC(c5cc(-c6ccc(-c7ccnc8ccccc78)cc6)nc(-c6ccc(-c7ccnc8ccccc78)cc6)n5)=C(C=C2)C43)C1
InChIInChI=1S/C50H32N4/c1-3-10-44-40(8-1)38(26-28-51-44)31-12-16-33(17-13-31)46-30-47(42-24-22-36-19-18-34-6-5-7-35-23-25-43(42)49(36)48(34)35)54-50(53-46)37-20-14-32(15-21-37)39-27-29-52-45-11-4-2-9-41(39)45/h1-5,7-30,49H,6H2
InChIKeyNGAAWYFCAQHPLL-UHFFFAOYSA-N
XLogP11.87
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 ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322642) is 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is C1=CC2=C3C(=CC=C4C=CC(c5cc(-c6ccc(-c7ccnc8ccccc78)cc6)nc(-c6ccc(-c7ccnc8ccccc78)cc6)n5)=C(C=C2)C43)C1.
What is the InChIKey of 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is NGAAWYFCAQHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-3-10-44-40(8-1)38(26-28-51-44)31-12-16-33(17-13-31)46-30-47(42-24-22-36-19-18-34-6-5-7-35-23-25-43(42)49(36)48(34)35)54-50(53-46)37-20-14-32(15-21-37)39-27-29-52-45-11-4-2-9-41(39)45/h1-5,7-30,49H,6H2.
What are the key properties of 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 688.83 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).