2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C55H32N2OS — CID 167126480

IUPAC2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4sc5ccccc5c4n3)c3ccccc23)cc1
InChIInChI=1S/C55H32N2OS/c1-2-16-33(17-3-1)49-37-19-4-6-21-39(37)50(40-22-7-5-20-38(40)49)54-56-51(53-52(57-54)41-23-9-15-29-48(41)59-53)34-30-31-36-35-18-8-10-24-42(35)55(45(36)32-34)43-25-11-13-27-46(43)58-47-28-14-12-26-44(47)55/h1-32H
InChIKeyGKSDNRMIBMWMQS-UHFFFAOYSA-N
MW768.94 g/mol
LogP14.62
Rot. Bonds3

About 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126480) has the molecular formula C55H32N2OS and a molecular weight of 768.94 g/mol. Its IUPAC name is 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126480
Molecular FormulaC55H32N2OS
Molecular Weight768.94 g/mol
Exact Mass768.22
IUPAC Name2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4sc5ccccc5c4n3)c3ccccc23)cc1
InChIInChI=1S/C55H32N2OS/c1-2-16-33(17-3-1)49-37-19-4-6-21-39(37)50(40-22-7-5-20-38(40)49)54-56-51(53-52(57-54)41-23-9-15-29-48(41)59-53)34-30-31-36-35-18-8-10-24-42(35)55(45(36)32-34)43-25-11-13-27-46(43)58-47-28-14-12-26-44(47)55/h1-32H
InChIKeyGKSDNRMIBMWMQS-UHFFFAOYSA-N
XLogP14.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
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
6-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
CID 163719932
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928875
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
6-phenyl-2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene];6-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 163547007
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683

Frequently Asked Questions

What is the IUPAC name of 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126480) is 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2c3ccccc3c(-c3nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4sc5ccccc5c4n3)c3ccccc23)cc1.
What is the InChIKey of 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GKSDNRMIBMWMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2OS/c1-2-16-33(17-3-1)49-37-19-4-6-21-39(37)50(40-22-7-5-20-38(40)49)54-56-51(53-52(57-54)41-23-9-15-29-48(41)59-53)34-30-31-36-35-18-8-10-24-42(35)55(45(36)32-34)43-25-11-13-27-46(43)58-47-28-14-12-26-44(47)55/h1-32H.
What are the key properties of 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 768.94 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).