2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine

C51H30N2OS — CID 167126671

IUPAC2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4-c4cc6ccccc6cc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C51H30N2OS/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)50-52-47-36-17-6-11-24-45(36)55-49(47)48(53-50)37-18-12-21-41-46(37)38-29-34-15-4-5-16-35(34)30-42(38)51(41)39-19-7-9-22-43(39)54-44-23-10-8-20-40(44)51/h1-30H
InChIKeyOGSKMRRMSMDAFN-UHFFFAOYSA-N
MW718.88 g/mol
LogP13.47
Rot. Bonds3

About 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126671) has the molecular formula C51H30N2OS and a molecular weight of 718.88 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126671
Molecular FormulaC51H30N2OS
Molecular Weight718.88 g/mol
Exact Mass718.21
IUPAC Name2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4-c4cc6ccccc6cc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C51H30N2OS/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)50-52-47-36-17-6-11-24-45(36)55-49(47)48(53-50)37-18-12-21-41-46(37)38-29-34-15-4-5-16-35(34)30-42(38)51(41)39-19-7-9-22-43(39)54-44-23-10-8-20-40(44)51/h1-30H
InChIKeyOGSKMRRMSMDAFN-UHFFFAOYSA-N
XLogP13.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126772
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928887
2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126564
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 147868110
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153297833

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126671) is 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5c4-c4cc6ccccc6cc4C54c5ccccc5Oc5ccccc54)c4sc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is OGSKMRRMSMDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2OS/c1-2-13-31(14-3-1)32-25-27-33(28-26-32)50-52-47-36-17-6-11-24-45(36)55-49(47)48(53-50)37-18-12-21-41-46(37)38-29-34-15-4-5-16-35(34)30-42(38)51(41)39-19-7-9-22-43(39)54-44-23-10-8-20-40(44)51/h1-30H.
What are the key properties of 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 718.88 g/mol, XLogP of 13.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).