1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole

C39H29N3 — CID 88924191

IUPAC1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole
SMILESCCn1c(-c2ccccc2)c(C)c2c(-c3ncc(-c4ccc5c6ccccc6c6ccccc6c5c4)cn3)cccc21
InChIInChI=1S/C39H29N3/c1-3-42-36-19-11-18-34(37(36)25(2)38(42)26-12-5-4-6-13-26)39-40-23-28(24-41-39)27-20-21-33-31-16-8-7-14-29(31)30-15-9-10-17-32(30)35(33)22-27/h4-24H,3H2,1-2H3
InChIKeySAJGBDIAMGRETO-UHFFFAOYSA-N
MW539.68 g/mol
LogP10.22
Rot. Bonds4

About 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole

1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole (PubChem CID 88924191) has the molecular formula C39H29N3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole.

Molecular Properties

Compound Name1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole
PubChem CID88924191
Molecular FormulaC39H29N3
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole
SMILESCCn1c(-c2ccccc2)c(C)c2c(-c3ncc(-c4ccc5c6ccccc6c6ccccc6c5c4)cn3)cccc21
InChIInChI=1S/C39H29N3/c1-3-42-36-19-11-18-34(37(36)25(2)38(42)26-12-5-4-6-13-26)39-40-23-28(24-41-39)27-20-21-33-31-16-8-7-14-29(31)30-15-9-10-17-32(30)35(33)22-27/h4-24H,3H2,1-2H3
InChIKeySAJGBDIAMGRETO-UHFFFAOYSA-N
XLogP10.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-4-(4-triphenylen-2-ylphenyl)carbazole
CID 88924321
9-ethyl-2-[7-(9-ethylcarbazol-2-yl)triphenylen-2-yl]carbazole
CID 141303114
1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole
CID 167413067
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-ethylcarbazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-ethylcarbazole
CID 160897853
9-ethyl-3-phenyl-6-(3-phenylphenyl)carbazole
CID 167189399
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599849
2-(23-ethyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-N,N-diphenylaniline
CID 89417755
1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
CID 129257085
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;3,6-diphenyl-9-triphenylen-2-ylcarbazole;9-[4-(5-phenylpyrimidin-2-yl)phenyl]carbazole
CID 158389049
9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366556
9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366558
2-[10-(4,5-diphenylanthracen-9-yl)-8-(9-ethylcarbazol-2-yl)anthracen-1-yl]-9-ethylcarbazole
CID 155334274

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole?
The IUPAC name of 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole (CID 88924191) is 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole.
What is the SMILES notation for 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole?
The canonical SMILES for 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole is CCn1c(-c2ccccc2)c(C)c2c(-c3ncc(-c4ccc5c6ccccc6c6ccccc6c5c4)cn3)cccc21.
What is the InChIKey of 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole?
The InChIKey is SAJGBDIAMGRETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3/c1-3-42-36-19-11-18-34(37(36)25(2)38(42)26-12-5-4-6-13-26)39-40-23-28(24-41-39)27-20-21-33-31-16-8-7-14-29(31)30-15-9-10-17-32(30)35(33)22-27/h4-24H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole?
1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole has a molecular weight of 539.68 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2-phenyl-4-(5-triphenylen-2-ylpyrimidin-2-yl)indole is sourced from PubChem (CID 88924191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).