1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine

C44H30N2OS — CID 163776793

IUPAC1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine
SMILESCN1C(c2cc3c(c4ccsc24)-c2ccccc2C32c3ccccc3Oc3ccccc32)=CC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C44H30N2OS/c1-46-38(27-37(28-14-4-2-5-15-28)45-43(46)29-16-6-3-7-17-29)32-26-36-41(31-24-25-48-42(31)32)30-18-8-9-19-33(30)44(36)34-20-10-12-22-39(34)47-40-23-13-11-21-35(40)44/h2-27,43H,1H3
InChIKeyMLEDFSMDRBHMSK-UHFFFAOYSA-N
MW634.80 g/mol
LogP10.84
Rot. Bonds3

About 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine

1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine (PubChem CID 163776793) has the molecular formula C44H30N2OS and a molecular weight of 634.80 g/mol. Its IUPAC name is 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine.

Molecular Properties

Compound Name1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine
PubChem CID163776793
Molecular FormulaC44H30N2OS
Molecular Weight634.80 g/mol
Exact Mass634.21
IUPAC Name1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine
SMILESCN1C(c2cc3c(c4ccsc24)-c2ccccc2C32c3ccccc3Oc3ccccc32)=CC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C44H30N2OS/c1-46-38(27-37(28-14-4-2-5-15-28)45-43(46)29-16-6-3-7-17-29)32-26-36-41(31-24-25-48-42(31)32)30-18-8-9-19-33(30)44(36)34-20-10-12-22-39(34)47-40-23-13-11-21-35(40)44/h2-27,43H,1H3
InChIKeyMLEDFSMDRBHMSK-UHFFFAOYSA-N
XLogP10.84
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 167340474
1-methyl-2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-2H-pyrimidine
CID 130379770
1-methyl-2,4-bis(3-phenylphenyl)-6-(2-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)-2H-pyrimidine
CID 130379166
21-phenylspiro[hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene-9,9'-xanthene]
CID 133053903
9-[4-[3-(3-methyl-2,6-diphenyl-2H-pyrimidin-4-yl)phenyl]phenyl]carbazole
CID 146339357
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylspiro[5,15-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]
CID 163986204
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
CID 146184521
CID 146184521
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146321879

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine?
The IUPAC name of 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine (CID 163776793) is 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine.
What is the SMILES notation for 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine?
The canonical SMILES for 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine is CN1C(c2cc3c(c4ccsc24)-c2ccccc2C32c3ccccc3Oc3ccccc32)=CC(c2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine?
The InChIKey is MLEDFSMDRBHMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2OS/c1-46-38(27-37(28-14-4-2-5-15-28)45-43(46)29-16-6-3-7-17-29)32-26-36-41(31-24-25-48-42(31)32)30-18-8-9-19-33(30)44(36)34-20-10-12-22-39(34)47-40-23-13-11-21-35(40)44/h2-27,43H,1H3.
What are the key properties of 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine?
1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine has a molecular weight of 634.80 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine is sourced from PubChem (CID 163776793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).