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

C55H32N2OS — CID 170928833

IUPAC2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc5c4sc4ccccc45)cc3)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H32N2OS/c1-2-12-36-29-40(26-23-33(36)11-1)54-56-51(53-52(57-54)41-15-5-10-20-50(41)59-53)35-24-21-34(22-25-35)39-27-28-44-42(31-39)43-30-37-13-3-4-14-38(37)32-47(43)55(44)45-16-6-8-18-48(45)58-49-19-9-7-17-46(49)55/h1-32H
InChIKeyUXZUDPVGGZBCAK-UHFFFAOYSA-N
MW768.94 g/mol
LogP14.62
Rot. Bonds3

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

2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928833) has the molecular formula C55H32N2OS and a molecular weight of 768.94 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928833
Molecular FormulaC55H32N2OS
Molecular Weight768.94 g/mol
Exact Mass768.22
IUPAC Name2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc5c4sc4ccccc45)cc3)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H32N2OS/c1-2-12-36-29-40(26-23-33(36)11-1)54-56-51(53-52(57-54)41-15-5-10-20-50(41)59-53)35-24-21-34(22-25-35)39-27-28-44-42(31-39)43-30-37-13-3-4-14-38(37)32-47(43)55(44)45-16-6-8-18-48(45)58-49-19-9-7-17-46(49)55/h1-32H
InChIKeyUXZUDPVGGZBCAK-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

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Related Compounds

2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
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-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
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-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
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-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170928833) is 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)Oc1ccccc1C21c2ccc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc5c4sc4ccccc45)cc3)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UXZUDPVGGZBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2OS/c1-2-12-36-29-40(26-23-33(36)11-1)54-56-51(53-52(57-54)41-15-5-10-20-50(41)59-53)35-24-21-34(22-25-35)39-27-28-44-42(31-39)43-30-37-13-3-4-14-38(37)32-47(43)55(44)45-16-6-8-18-48(45)58-49-19-9-7-17-46(49)55/h1-32H.
What are the key properties of 2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[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-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).