9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile

C45H31N3O — CID 163646156

IUPAC9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile
SMILESCC1(C)c2ccccc2Oc2c1ccc(C#N)c2-c1ccc(-c2cc(-c3cc4c5c(cccc5c3)CC=C4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H31N3O/c1-45(2)36-16-6-7-17-40(36)49-43-37(45)23-22-34(27-46)42(43)30-20-18-28(19-21-30)38-26-39(48-44(47-38)31-10-4-3-5-11-31)35-24-32-14-8-12-29-13-9-15-33(25-35)41(29)32/h3-12,14-26H,13H2,1-2H3
InChIKeyIIJSOXNEFQZTQG-UHFFFAOYSA-N
MW629.76 g/mol
LogP11.17
Rot. Bonds4

About 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile

9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile (PubChem CID 163646156) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile
PubChem CID163646156
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile
SMILESCC1(C)c2ccccc2Oc2c1ccc(C#N)c2-c1ccc(-c2cc(-c3cc4c5c(cccc5c3)CC=C4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H31N3O/c1-45(2)36-16-6-7-17-40(36)49-43-37(45)23-22-34(27-46)42(43)30-20-18-28(19-21-30)38-26-39(48-44(47-38)31-10-4-3-5-11-31)35-24-32-14-8-12-29-13-9-15-33(25-35)41(29)32/h3-12,14-26H,13H2,1-2H3
InChIKeyIIJSOXNEFQZTQG-UHFFFAOYSA-N
XLogP11.17
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile?
The IUPAC name of 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile (CID 163646156) is 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile?
The canonical SMILES for 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile is CC1(C)c2ccccc2Oc2c1ccc(C#N)c2-c1ccc(-c2cc(-c3cc4c5c(cccc5c3)CC=C4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile?
The InChIKey is IIJSOXNEFQZTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-45(2)36-16-6-7-17-40(36)49-43-37(45)23-22-34(27-46)42(43)30-20-18-28(19-21-30)38-26-39(48-44(47-38)31-10-4-3-5-11-31)35-24-32-14-8-12-29-13-9-15-33(25-35)41(29)32/h3-12,14-26H,13H2,1-2H3.
What are the key properties of 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile?
9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile has a molecular weight of 629.76 g/mol, XLogP of 11.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-4-[4-[6-(6H-phenalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]xanthene-3-carbonitrile is sourced from PubChem (CID 163646156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).