2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C57H34N2OS — CID 167126564

IUPAC2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)sc2c(-c4ccccc4-c4cccc5c4-c4ccc6ccccc6c4C54c5ccccc5Oc5ccccc54)nc(-c4ccccc4)nc23)cc1
InChIInChI=1S/C57H34N2OS/c1-3-16-35(17-4-1)38-31-32-43-50(34-38)61-55-53(58-56(59-54(43)55)37-19-5-2-6-20-37)42-23-10-9-22-40(42)41-24-15-27-47-51(41)44-33-30-36-18-7-8-21-39(36)52(44)57(47)45-25-11-13-28-48(45)60-49-29-14-12-26-46(49)57/h1-34H
InChIKeyLLVAMQBLZHDIHE-UHFFFAOYSA-N
MW794.98 g/mol
LogP15.13
Rot. Bonds4

About 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126564) has the molecular formula C57H34N2OS and a molecular weight of 794.98 g/mol. Its IUPAC name is 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126564
Molecular FormulaC57H34N2OS
Molecular Weight794.98 g/mol
Exact Mass794.24
IUPAC Name2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)sc2c(-c4ccccc4-c4cccc5c4-c4ccc6ccccc6c4C54c5ccccc5Oc5ccccc54)nc(-c4ccccc4)nc23)cc1
InChIInChI=1S/C57H34N2OS/c1-3-16-35(17-4-1)38-31-32-43-50(34-38)61-55-53(58-56(59-54(43)55)37-19-5-2-6-20-37)42-23-10-9-22-40(42)41-24-15-27-47-51(41)44-33-30-36-18-7-8-21-39(36)52(44)57(47)45-25-11-13-28-48(45)60-49-29-14-12-26-46(49)57/h1-34H
InChIKeyLLVAMQBLZHDIHE-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-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
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-(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-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
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-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126772
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-[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-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126773
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885

Frequently Asked Questions

What is the IUPAC name of 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 167126564) is 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)sc2c(-c4ccccc4-c4cccc5c4-c4ccc6ccccc6c4C54c5ccccc5Oc5ccccc54)nc(-c4ccccc4)nc23)cc1.
What is the InChIKey of 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is LLVAMQBLZHDIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N2OS/c1-3-16-35(17-4-1)38-31-32-43-50(34-38)61-55-53(58-56(59-54(43)55)37-19-5-2-6-20-37)42-23-10-9-22-40(42)41-24-15-27-47-51(41)44-33-30-36-18-7-8-21-39(36)52(44)57(47)45-25-11-13-28-48(45)60-49-29-14-12-26-46(49)57/h1-34H.
What are the key properties of 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[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 2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).