2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C57H34N2OS — CID 170928774

IUPAC2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)ccc32)cc1
InChIInChI=1S/C57H34N2OS/c1-2-13-35(14-3-1)39-30-32-51-49(34-39)57(48-22-9-10-23-50(48)60-51)46-21-8-6-18-43(46)45-33-40(29-31-47(45)57)53-55-54(44-19-7-11-24-52(44)61-55)59-56(58-53)38-27-25-37(26-28-38)42-20-12-16-36-15-4-5-17-41(36)42/h1-34H
InChIKeyUOJCQIFFEHJXHK-UHFFFAOYSA-N
MW794.98 g/mol
LogP15.13
Rot. Bonds4

About 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928774) has the molecular formula C57H34N2OS and a molecular weight of 794.98 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928774
Molecular FormulaC57H34N2OS
Molecular Weight794.98 g/mol
Exact Mass794.24
IUPAC Name2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)ccc32)cc1
InChIInChI=1S/C57H34N2OS/c1-2-13-35(14-3-1)39-30-32-51-49(34-39)57(48-22-9-10-23-50(48)60-51)46-21-8-6-18-43(46)45-33-40(29-31-47(45)57)53-55-54(44-19-7-11-24-52(44)61-55)59-56(58-53)38-27-25-37(26-28-38)42-20-12-16-36-15-4-5-17-41(36)42/h1-34H
InChIKeyUOJCQIFFEHJXHK-UHFFFAOYSA-N
XLogP15.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
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
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170928774) is 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)ccc32)cc1.
What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UOJCQIFFEHJXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N2OS/c1-2-13-35(14-3-1)39-30-32-51-49(34-39)57(48-22-9-10-23-50(48)60-51)46-21-8-6-18-43(46)45-33-40(29-31-47(45)57)53-55-54(44-19-7-11-24-52(44)61-55)59-56(58-53)38-27-25-37(26-28-38)42-20-12-16-36-15-4-5-17-41(36)42/h1-34H.
What are the key properties of 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 794.98 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).