1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole

C39H26N4 — CID 154596796

IUPAC1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole
SMILESc1ccc(-c2cc(-c3cccc(-c4cn(-c5ccncc5)c5ccc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H26N4/c1-3-11-28(12-4-1)35-25-36(42-39(41-35)29-13-5-2-6-14-29)31-16-9-15-30(24-31)34-26-43(32-20-22-40-23-21-32)37-19-18-27-10-7-8-17-33(27)38(34)37/h1-26H
InChIKeyXEXIEWXOGHYLLS-UHFFFAOYSA-N
MW550.67 g/mol
LogP9.64
Rot. Bonds5

About 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole

1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole (PubChem CID 154596796) has the molecular formula C39H26N4 and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole.

Molecular Properties

Compound Name1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole
PubChem CID154596796
Molecular FormulaC39H26N4
Molecular Weight550.67 g/mol
Exact Mass550.22
IUPAC Name1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole
SMILESc1ccc(-c2cc(-c3cccc(-c4cn(-c5ccncc5)c5ccc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H26N4/c1-3-11-28(12-4-1)35-25-36(42-39(41-35)29-13-5-2-6-14-29)31-16-9-15-30(24-31)34-26-43(32-20-22-40-23-21-32)37-19-18-27-10-7-8-17-33(27)38(34)37/h1-26H
InChIKeyXEXIEWXOGHYLLS-UHFFFAOYSA-N
XLogP9.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indole
CID 154596791
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 122551002
4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264174
3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
CID 146185486
4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264179
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265157
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185485
4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 167412006
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole?
The IUPAC name of 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole (CID 154596796) is 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole.
What is the SMILES notation for 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole?
The canonical SMILES for 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole is c1ccc(-c2cc(-c3cccc(-c4cn(-c5ccncc5)c5ccc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole?
The InChIKey is XEXIEWXOGHYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4/c1-3-11-28(12-4-1)35-25-36(42-39(41-35)29-13-5-2-6-14-29)31-16-9-15-30(24-31)34-26-43(32-20-22-40-23-21-32)37-19-18-27-10-7-8-17-33(27)38(34)37/h1-26H.
What are the key properties of 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole?
1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole has a molecular weight of 550.67 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-pyridin-4-ylbenzo[e]indole is sourced from PubChem (CID 154596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).