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

C55H32N2OS — CID 170928752

IUPAC2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc4c3sc3ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H32N2OS/c1-2-14-37-32-47-43(30-36(37)13-1)42-31-38(28-29-44(42)55(47)45-19-6-8-21-48(45)58-49-22-9-7-20-46(49)55)51-53-52(41-17-5-10-23-50(41)59-53)57-54(56-51)35-26-24-34(25-27-35)40-18-11-15-33-12-3-4-16-39(33)40/h1-32H
InChIKeyVYXKFTWURMCNEM-UHFFFAOYSA-N
MW768.94 g/mol
LogP14.62
Rot. Bonds3

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

2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928752) has the molecular formula C55H32N2OS and a molecular weight of 768.94 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928752
Molecular FormulaC55H32N2OS
Molecular Weight768.94 g/mol
Exact Mass768.22
IUPAC Name2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc4c3sc3ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H32N2OS/c1-2-14-37-32-47-43(30-36(37)13-1)42-31-38(28-29-44(42)55(47)45-19-6-8-21-48(45)58-49-22-9-7-20-46(49)55)51-53-52(41-17-5-10-23-50(41)59-53)57-54(56-51)35-26-24-34(25-27-35)40-18-11-15-33-12-3-4-16-39(33)40/h1-32H
InChIKeyVYXKFTWURMCNEM-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

Analyze 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
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
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
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
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-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 170928752) is 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1ccccc1C21c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc4c3sc3ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VYXKFTWURMCNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2OS/c1-2-14-37-32-47-43(30-36(37)13-1)42-31-38(28-29-44(42)55(47)45-19-6-8-21-48(45)58-49-22-9-7-20-46(49)55)51-53-52(41-17-5-10-23-50(41)59-53)57-54(56-51)35-26-24-34(25-27-35)40-18-11-15-33-12-3-4-16-39(33)40/h1-32H.
What are the key properties of 2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-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-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).