4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine

C47H30N2 — CID 144884682

IUPAC4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C47H30N2/c1-2-12-30(13-3-1)45-44-29-35-14-4-5-19-37(35)46(44)49-47(48-45)36-18-11-17-33(27-36)31-15-10-16-32(26-31)34-24-25-42-40-22-7-6-20-38(40)39-21-8-9-23-41(39)43(42)28-34/h1-28H,29H2
InChIKeyHHYFLEBZXGOHPI-UHFFFAOYSA-N
MW622.77 g/mol
LogP12.18
Rot. Bonds4

About 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine

4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine (PubChem CID 144884682) has the molecular formula C47H30N2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
PubChem CID144884682
Molecular FormulaC47H30N2
Molecular Weight622.77 g/mol
Exact Mass622.24
IUPAC Name4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C47H30N2/c1-2-12-30(13-3-1)45-44-29-35-14-4-5-19-37(35)46(44)49-47(48-45)36-18-11-17-33(27-36)31-15-10-16-32(26-31)34-24-25-42-40-22-7-6-20-38(40)39-21-8-9-23-41(39)43(42)28-34/h1-28H,29H2
InChIKeyHHYFLEBZXGOHPI-UHFFFAOYSA-N
XLogP12.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-8-(8-triphenylen-2-yldibenzofuran-2-yl)-5H-indeno[1,2-d]pyrimidine
CID 163218406
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
2-phenyl-4-[4-(4-phenylquinazolin-2-yl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 122487429
2-[3-[1-[3-(4-phenylphenyl)phenyl]-9H-fluoren-3-yl]phenyl]triphenylene
CID 159018223
4-phenyl-2-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-5H-indeno[1,2-d]pyrimidine
CID 160536417
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 144884684
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-[3-(9H-fluoren-1-yl)-5-phenylphenyl]triphenylene;2-[3-(9H-fluoren-1-yl)phenyl]triphenylene;2-(9H-fluoren-1-yl)triphenylene;2-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]triphenylene
CID 160799240
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]-4-phenyl-5H-indeno[1,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]-2-phenyl-5H-indeno[1,2-d]pyrimidine
CID 158005802

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine (CID 144884682) is 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3c2Cc2ccccc2-3)cc1.
What is the InChIKey of 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
The InChIKey is HHYFLEBZXGOHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2/c1-2-12-30(13-3-1)45-44-29-35-14-4-5-19-37(35)46(44)49-47(48-45)36-18-11-17-33(27-36)31-15-10-16-32(26-31)34-24-25-42-40-22-7-6-20-38(40)39-21-8-9-23-41(39)43(42)28-34/h1-28H,29H2.
What are the key properties of 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine has a molecular weight of 622.77 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 144884682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).