4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine

C41H26N2Si — CID 160536417

IUPAC4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C41H26N2Si/c1-2-12-26(13-3-1)39-34-24-27-14-4-5-15-29(27)40(34)43-41(42-39)28-22-23-33-32-18-8-11-21-37(32)44(38(33)25-28)35-19-9-6-16-30(35)31-17-7-10-20-36(31)44/h1-23,25H,24H2
InChIKeyPPMFFMUDBIUFDS-UHFFFAOYSA-N
MW574.76 g/mol
LogP6.72
Rot. Bonds2

About 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine

4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine (PubChem CID 160536417) has the molecular formula C41H26N2Si and a molecular weight of 574.76 g/mol. Its IUPAC name is 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine
PubChem CID160536417
Molecular FormulaC41H26N2Si
Molecular Weight574.76 g/mol
Exact Mass574.19
IUPAC Name4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C41H26N2Si/c1-2-12-26(13-3-1)39-34-24-27-14-4-5-15-29(27)40(34)43-41(42-39)28-22-23-33-32-18-8-11-21-37(32)44(38(33)25-28)35-19-9-6-16-30(35)31-17-7-10-20-36(31)44/h1-23,25H,24H2
InChIKeyPPMFFMUDBIUFDS-UHFFFAOYSA-N
XLogP6.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-diphenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine
CID 160536418
4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 144884682
2-phenyl-4-[4-(4-phenylquinazolin-2-yl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 122487429
3,3'-diphenyl-5,5'-spirobi[benzo[b][1]benzosilole]
CID 132533616
4-(4-phenyl-5H-indeno[1,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469722
8-bromo-2,4-diphenyl-5H-indeno[1,2-d]pyrimidine
CID 152936992
2-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 155787215
4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)-2-(9-phenylcarbazol-3-yl)-5H-indeno[1,2-d]pyrimidine;2,8-diphenyl-4-(5,5'-spirobi[benzo[b][1]benzosilole]-2-yl)-5H-indeno[1,2-d]pyrimidine;2-(9H-fluoren-1-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-2-yl)-5H-indeno[1,2-d]pyrimidine;4-phenyl-2-[4-(12-phenyl-12-silapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-5H-indeno[1,2-d]pyrimidine;4-phenyl-2-[4-(12-phenyl-12-silapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-5H-indeno[1,2-d]pyrimidine;2-phenyl-4-(5,5'-spirobi[benzo[b][1]benzosilole]-2-yl)-5H-indeno[1,2-d]pyrimidine
CID 161273742
2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 155787286
2-[2-(5,5-dinaphthalen-2-ylbenzo[b][1]benzosilol-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155787397
3,3',7,7'-tetrakis(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]
CID 20710018
2,4-diphenyl-8-(8-triphenylen-2-yldibenzofuran-2-yl)-5H-indeno[1,2-d]pyrimidine
CID 163218406

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine (CID 160536417) is 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc3c2Cc2ccccc2-3)cc1.
What is the InChIKey of 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine?
The InChIKey is PPMFFMUDBIUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2Si/c1-2-12-26(13-3-1)39-34-24-27-14-4-5-15-29(27)40(34)43-41(42-39)28-22-23-33-32-18-8-11-21-37(32)44(38(33)25-28)35-19-9-6-16-30(35)31-17-7-10-20-36(31)44/h1-23,25H,24H2.
What are the key properties of 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine?
4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine has a molecular weight of 574.76 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 160536417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).