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

C56H38N2O — CID 170131820

IUPAC6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine
SMILESC1=C(c2cccc3c2oc2c4ccccc4ccc32)NC(c2ccccc2)=NC1c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C56H38N2O/c1-5-17-37(18-6-1)44-34-49(38-19-7-2-8-20-38)53(40-22-9-3-10-23-40)50(35-44)42-26-15-27-43(33-42)51-36-52(58-56(57-51)41-24-11-4-12-25-41)48-30-16-29-46-47-32-31-39-21-13-14-28-45(39)54(47)59-55(46)48/h1-36,51H,(H,57,58)
InChIKeyPXCLOSCFWQPAJA-UHFFFAOYSA-N
MW754.93 g/mol
LogP14.54
Rot. Bonds7

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

6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine (PubChem CID 170131820) has the molecular formula C56H38N2O and a molecular weight of 754.93 g/mol. Its IUPAC name is 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine
PubChem CID170131820
Molecular FormulaC56H38N2O
Molecular Weight754.93 g/mol
Exact Mass754.30
IUPAC Name6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine
SMILESC1=C(c2cccc3c2oc2c4ccccc4ccc32)NC(c2ccccc2)=NC1c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2-c2ccccc2)c1
InChIInChI=1S/C56H38N2O/c1-5-17-37(18-6-1)44-34-49(38-19-7-2-8-20-38)53(40-22-9-3-10-23-40)50(35-44)42-26-15-27-43(33-42)51-36-52(58-56(57-51)41-24-11-4-12-25-41)48-30-16-29-46-47-32-31-39-21-13-14-28-45(39)54(47)59-55(46)48/h1-36,51H,(H,57,58)
InChIKeyPXCLOSCFWQPAJA-UHFFFAOYSA-N
XLogP14.54
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 514.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]-11-oxa-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
CID 129305340
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041
3-[10-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphtho[1,2-b][1]benzofuran-8-yl]-N,N-diphenylaniline
CID 156553919
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-10-yl]-1,3,5-triazine
CID 171757132
2-(4-naphthalen-1-ylphenyl)-6-phenyl-4-(9-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,4-dihydro-1,3,5-triazine
CID 166975785
2-naphtho[1,2-b][1]benzofuran-8-yl-4-phenyl-6-[4-(2,3,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 174304243
4-(3-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,4-dihydropyrimidine
CID 121477675
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142294020
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
10-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]naphtho[1,2-b][1]benzofuran
CID 122426066
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzofuran
CID 118616537

Frequently Asked Questions

What is the IUPAC name of 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine?
The IUPAC name of 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine (CID 170131820) is 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine?
The canonical SMILES for 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine is C1=C(c2cccc3c2oc2c4ccccc4ccc32)NC(c2ccccc2)=NC1c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2-c2ccccc2)c1.
What is the InChIKey of 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine?
The InChIKey is PXCLOSCFWQPAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2O/c1-5-17-37(18-6-1)44-34-49(38-19-7-2-8-20-38)53(40-22-9-3-10-23-40)50(35-44)42-26-15-27-43(33-42)51-36-52(58-56(57-51)41-24-11-4-12-25-41)48-30-16-29-46-47-32-31-39-21-13-14-28-45(39)54(47)59-55(46)48/h1-36,51H,(H,57,58).
What are the key properties of 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine?
6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine has a molecular weight of 754.93 g/mol, XLogP of 14.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphtho[1,2-b][1]benzofuran-10-yl-2-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 170131820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).