N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine

C48H33N3S — CID 163529040

IUPACN-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine
SMILESCNC1C=C2C(=CC1)c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H33N3S/c1-49-33-24-26-37-36-25-23-32(27-41(36)48(42(37)28-33)39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)29-19-21-30(22-20-29)44-46-45(38-15-7-10-18-43(38)52-46)51-47(50-44)31-11-3-2-4-12-31/h2-23,25-28,33,49H,24H2,1H3
InChIKeyDRICMARQICQSCS-UHFFFAOYSA-N
MW683.88 g/mol
LogP11.48
Rot. Bonds4

About N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine

N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine (PubChem CID 163529040) has the molecular formula C48H33N3S and a molecular weight of 683.88 g/mol. Its IUPAC name is N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine.

Molecular Properties

Compound NameN-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine
PubChem CID163529040
Molecular FormulaC48H33N3S
Molecular Weight683.88 g/mol
Exact Mass683.24
IUPAC NameN-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine
SMILESCNC1C=C2C(=CC1)c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H33N3S/c1-49-33-24-26-37-36-25-23-32(27-41(36)48(42(37)28-33)39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)29-19-21-30(22-20-29)44-46-45(38-15-7-10-18-43(38)52-46)51-47(50-44)31-11-3-2-4-12-31/h2-23,25-28,33,49H,24H2,1H3
InChIKeyDRICMARQICQSCS-UHFFFAOYSA-N
XLogP11.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126478
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367813
2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126816
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine?
The IUPAC name of N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine (CID 163529040) is N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine.
What is the SMILES notation for N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine?
The canonical SMILES for N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine is CNC1C=C2C(=CC1)c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cc3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine?
The InChIKey is DRICMARQICQSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3S/c1-49-33-24-26-37-36-25-23-32(27-41(36)48(42(37)28-33)39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)29-19-21-30(22-20-29)44-46-45(38-15-7-10-18-43(38)52-46)51-47(50-44)31-11-3-2-4-12-31/h2-23,25-28,33,49H,24H2,1H3.
What are the key properties of N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine?
N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine has a molecular weight of 683.88 g/mol, XLogP of 11.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[2,3-dihydrofluorene-9,9'-fluorene]-2-amine is sourced from PubChem (CID 163529040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).