3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

C50H32N4 — CID 58322617

IUPAC3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESC1=CC2=C3C(=CC=C4C=CC(c5cc(-c6ccc(-c7cnc8ccccc8c7)cc6)nc(-c6ccc(-c7cnc8ccccc8c7)cc6)n5)=C(C=C2)C43)C1
InChIInChI=1S/C50H32N4/c1-3-10-44-38(6-1)26-40(29-51-44)31-12-16-33(17-13-31)46-28-47(42-24-22-36-19-18-34-8-5-9-35-23-25-43(42)49(36)48(34)35)54-50(53-46)37-20-14-32(15-21-37)41-27-39-7-2-4-11-45(39)52-30-41/h1-7,9-30,49H,8H2
InChIKeyDVCVNIVMULZUQE-UHFFFAOYSA-N
MW688.83 g/mol
LogP11.87
Rot. Bonds5

About 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322617) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
PubChem CID58322617
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESC1=CC2=C3C(=CC=C4C=CC(c5cc(-c6ccc(-c7cnc8ccccc8c7)cc6)nc(-c6ccc(-c7cnc8ccccc8c7)cc6)n5)=C(C=C2)C43)C1
InChIInChI=1S/C50H32N4/c1-3-10-44-38(6-1)26-40(29-51-44)31-12-16-33(17-13-31)46-28-47(42-24-22-36-19-18-34-8-5-9-35-23-25-43(42)49(36)48(34)35)54-50(53-46)37-20-14-32(15-21-37)41-27-39-7-2-4-11-45(39)52-30-41/h1-7,9-30,49H,8H2
InChIKeyDVCVNIVMULZUQE-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 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322617) is 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is C1=CC2=C3C(=CC=C4C=CC(c5cc(-c6ccc(-c7cnc8ccccc8c7)cc6)nc(-c6ccc(-c7cnc8ccccc8c7)cc6)n5)=C(C=C2)C43)C1.
What is the InChIKey of 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is DVCVNIVMULZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-3-10-44-38(6-1)26-40(29-51-44)31-12-16-33(17-13-31)46-28-47(42-24-22-36-19-18-34-8-5-9-35-23-25-43(42)49(36)48(34)35)54-50(53-46)37-20-14-32(15-21-37)41-27-39-7-2-4-11-45(39)52-30-41/h1-7,9-30,49H,8H2.
What are the key properties of 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-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 3-[4-[4-(6,10b-dihydropyren-1-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).