2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C49H40N2S — CID 166902045

IUPAC2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2cc3c(cc2-c2c(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cccc21)C1(CCCCC1)C1=CC=CCC13
InChIInChI=1S/C49H40N2S/c1-48(2)39-20-13-18-33(43(39)37-29-41-36(28-40(37)48)34-16-7-9-19-38(34)49(41)26-11-4-12-27-49)30-22-24-32(25-23-30)46-50-45(31-14-5-3-6-15-31)44-35-17-8-10-21-42(35)52-47(44)51-46/h3,5-10,13-15,17-25,28-29,34H,4,11-12,16,26-27H2,1-2H3
InChIKeyZOROASLBNRAIKS-UHFFFAOYSA-N
MW688.94 g/mol
LogP13.34
Rot. Bonds3

About 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166902045) has the molecular formula C49H40N2S and a molecular weight of 688.94 g/mol. Its IUPAC name is 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID166902045
Molecular FormulaC49H40N2S
Molecular Weight688.94 g/mol
Exact Mass688.29
IUPAC Name2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2cc3c(cc2-c2c(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cccc21)C1(CCCCC1)C1=CC=CCC13
InChIInChI=1S/C49H40N2S/c1-48(2)39-20-13-18-33(43(39)37-29-41-36(28-40(37)48)34-16-7-9-19-38(34)49(41)26-11-4-12-27-49)30-22-24-32(25-23-30)46-50-45(31-14-5-3-6-15-31)44-35-17-8-10-21-42(35)52-47(44)51-46/h3,5-10,13-15,17-25,28-29,34H,4,11-12,16,26-27H2,1-2H3
InChIKeyZOROASLBNRAIKS-UHFFFAOYSA-N
XLogP13.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 166902555
CID 166902290
CID 166902290
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
CID 166903026
CID 166903026
2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902146
CID 166901879
CID 166901879
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
CID 166901896
CID 166901896
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163553060
2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
CID 166902209
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 166902045) is 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2cc3c(cc2-c2c(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cccc21)C1(CCCCC1)C1=CC=CCC13.
What is the InChIKey of 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZOROASLBNRAIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2S/c1-48(2)39-20-13-18-33(43(39)37-29-41-36(28-40(37)48)34-16-7-9-19-38(34)49(41)26-11-4-12-27-49)30-22-24-32(25-23-30)46-50-45(31-14-5-3-6-15-31)44-35-17-8-10-21-42(35)52-47(44)51-46/h3,5-10,13-15,17-25,28-29,34H,4,11-12,16,26-27H2,1-2H3.
What are the key properties of 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 688.94 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12,12-dimethylspiro[10,10a-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166902045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).