2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C45H29N5S — CID 163807686

IUPAC2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc(-c5cc6ccccc6s5)cc4)c3)n2)cc1
InChIInChI=1S/C45H29N5S/c1-3-10-33(11-4-1)43-48-44(34-12-5-2-6-13-34)50-45(49-43)39-27-37(26-38(28-39)31-18-22-35(23-19-31)42-46-24-9-25-47-42)30-16-20-32(21-17-30)41-29-36-14-7-8-15-40(36)51-41/h1-29H
InChIKeyNKLIXAMEUIFXQL-UHFFFAOYSA-N
MW671.83 g/mol
LogP11.55
Rot. Bonds7

About 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163807686) has the molecular formula C45H29N5S and a molecular weight of 671.83 g/mol. Its IUPAC name is 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163807686
Molecular FormulaC45H29N5S
Molecular Weight671.83 g/mol
Exact Mass671.21
IUPAC Name2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc(-c5cc6ccccc6s5)cc4)c3)n2)cc1
InChIInChI=1S/C45H29N5S/c1-3-10-33(11-4-1)43-48-44(34-12-5-2-6-13-34)50-45(49-43)39-27-37(26-38(28-39)31-18-22-35(23-19-31)42-46-24-9-25-47-42)30-16-20-32(21-17-30)41-29-36-14-7-8-15-40(36)51-41/h1-29H
InChIKeyNKLIXAMEUIFXQL-UHFFFAOYSA-N
XLogP11.55
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-benzothiophen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146183527
2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146183055
2,4-diphenyl-6-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 130184133
2-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167412489
2-[3-(1-benzothiophen-2-yl)phenyl]-4-[3-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167410751
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 130262213
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146183037
2-(1-benzothiophen-2-yl)-4-(3-phenylphenyl)-6-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine
CID 146246095
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 146183517
2-[3-(1-benzothiophen-2-yl)phenyl]-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)-6-phenyl-1,3,5-triazine
CID 167412013
2-(1-benzothiophen-2-yl)-4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 146186744
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 58382639

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163807686) is 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4ccc(-c5cc6ccccc6s5)cc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is NKLIXAMEUIFXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5S/c1-3-10-33(11-4-1)43-48-44(34-12-5-2-6-13-34)50-45(49-43)39-27-37(26-38(28-39)31-18-22-35(23-19-31)42-46-24-9-25-47-42)30-16-20-32(21-17-30)41-29-36-14-7-8-15-40(36)51-41/h1-29H.
What are the key properties of 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 671.83 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163807686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).