2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine

C53H33N5O — CID 154613999

IUPAC2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H33N5O/c1-4-15-35(16-5-1)45-33-46(55-50(54-45)36-17-6-2-7-18-36)40-23-12-21-38(30-40)39-22-13-24-41(31-39)52-56-51(37-19-8-3-9-20-37)57-53(58-52)42-27-28-47-44(32-42)49-43-25-11-10-14-34(43)26-29-48(49)59-47/h1-33H
InChIKeyQIAOYEJWWPQKIG-UHFFFAOYSA-N
MW755.88 g/mol
LogP13.38
Rot. Bonds7

About 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine (PubChem CID 154613999) has the molecular formula C53H33N5O and a molecular weight of 755.88 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
PubChem CID154613999
Molecular FormulaC53H33N5O
Molecular Weight755.88 g/mol
Exact Mass755.27
IUPAC Name2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H33N5O/c1-4-15-35(16-5-1)45-33-46(55-50(54-45)36-17-6-2-7-18-36)40-23-12-21-38(30-40)39-22-13-24-41(31-39)52-56-51(37-19-8-3-9-20-37)57-53(58-52)42-27-28-47-44(32-42)49-43-25-11-10-14-34(43)26-29-48(49)59-47/h1-33H
InChIKeyQIAOYEJWWPQKIG-UHFFFAOYSA-N
XLogP13.38
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.88
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-4-yl-4-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614048
2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
CID 154613803
4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-2-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583020
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
CID 67952807
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138672004
4-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)-6-(3-phenylphenyl)-2-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 174304517
4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine
CID 142515691
2-[4-(8-phenanthren-3-yldibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946132
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583329

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine (CID 154613999) is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine?
The InChIKey is QIAOYEJWWPQKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5O/c1-4-15-35(16-5-1)45-33-46(55-50(54-45)36-17-6-2-7-18-36)40-23-12-21-38(30-40)39-22-13-24-41(31-39)52-56-51(37-19-8-3-9-20-37)57-53(58-52)42-27-28-47-44(32-42)49-43-25-11-10-14-34(43)26-29-48(49)59-47/h1-33H.
What are the key properties of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine?
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine has a molecular weight of 755.88 g/mol, XLogP of 13.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-naphtho[2,1-b][1]benzofuran-10-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 154613999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).