4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine

C55H39N3Si — CID 140805808

IUPAC4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)c3cc21
InChIInChI=1S/C55H39N3Si/c1-55(2)46-27-15-12-24-41(46)44-34-45-42-25-13-16-28-48(42)58(49(45)35-47(44)55)38-32-30-36(31-33-38)51-53-52(57-54(56-51)37-18-6-3-7-19-37)43-26-14-17-29-50(43)59(53,39-20-8-4-9-21-39)40-22-10-5-11-23-40/h3-35H,1-2H3
InChIKeyOFYTZLSPGXQISX-UHFFFAOYSA-N
MW770.02 g/mol
LogP10.57
Rot. Bonds5

About 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine

4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140805808) has the molecular formula C55H39N3Si and a molecular weight of 770.02 g/mol. Its IUPAC name is 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine
PubChem CID140805808
Molecular FormulaC55H39N3Si
Molecular Weight770.02 g/mol
Exact Mass769.29
IUPAC Name4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)c3cc21
InChIInChI=1S/C55H39N3Si/c1-55(2)46-27-15-12-24-41(46)44-34-45-42-25-13-16-28-48(42)58(49(45)35-47(44)55)38-32-30-36(31-33-38)51-53-52(57-54(56-51)37-18-6-3-7-19-37)43-26-14-17-29-50(43)59(53,39-20-8-4-9-21-39)40-22-10-5-11-23-40/h3-35H,1-2H3
InChIKeyOFYTZLSPGXQISX-UHFFFAOYSA-N
XLogP10.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.02
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140804942
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 58059235
2,5,5-triphenyl-4-[2-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
CID 140805743
15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459494
15-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459489
7,7-dimethyl-5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]indeno[2,1-b]carbazole
CID 139342086
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
5-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 130333683
4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine
CID 140805585
2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66804832
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166563534

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine (CID 140805808) is 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4)c3cc21.
What is the InChIKey of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?
The InChIKey is OFYTZLSPGXQISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3Si/c1-55(2)46-27-15-12-24-41(46)44-34-45-42-25-13-16-28-48(42)58(49(45)35-47(44)55)38-32-30-36(31-33-38)51-53-52(57-54(56-51)37-18-6-3-7-19-37)43-26-14-17-29-50(43)59(53,39-20-8-4-9-21-39)40-22-10-5-11-23-40/h3-35H,1-2H3.
What are the key properties of 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine?
4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 770.02 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-2,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140805808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).