6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine

C50H32N2OS — CID 156558256

IUPAC6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccc3oc4c(-c5ccc6sc7ccccc7c6c5)cc5ccccc5c4c3c2)NC(c2ccc(-c3ccccc3)cc2)N=C1c1ccccc1
InChIInChI=1S/C50H32N2OS/c1-3-11-31(12-4-1)32-19-21-34(22-20-32)50-51-43(33-13-5-2-6-14-33)30-44(52-50)37-23-25-45-42(29-37)48-38-16-8-7-15-35(38)27-40(49(48)53-45)36-24-26-47-41(28-36)39-17-9-10-18-46(39)54-47/h1-30,50,52H
InChIKeyPHTFWSDYWSPUGU-UHFFFAOYSA-N
MW708.89 g/mol
LogP13.57
Rot. Bonds5

About 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine

6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine (PubChem CID 156558256) has the molecular formula C50H32N2OS and a molecular weight of 708.89 g/mol. Its IUPAC name is 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine.

Molecular Properties

Compound Name6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine
PubChem CID156558256
Molecular FormulaC50H32N2OS
Molecular Weight708.89 g/mol
Exact Mass708.22
IUPAC Name6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine
SMILESC1=C(c2ccc3oc4c(-c5ccc6sc7ccccc7c6c5)cc5ccccc5c4c3c2)NC(c2ccc(-c3ccccc3)cc2)N=C1c1ccccc1
InChIInChI=1S/C50H32N2OS/c1-3-11-31(12-4-1)32-19-21-34(22-20-32)50-51-43(33-13-5-2-6-14-33)30-44(52-50)37-23-25-45-42(29-37)48-38-16-8-7-15-35(38)27-40(49(48)53-45)36-24-26-47-41(28-36)39-17-9-10-18-46(39)54-47/h1-30,50,52H
InChIKeyPHTFWSDYWSPUGU-UHFFFAOYSA-N
XLogP13.57
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-dibenzothiophen-2-yl-4-[4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]carbazole
CID 139556148
2-dibenzothiophen-4-yl-6-(6-naphthalen-2-yldibenzofuran-1-yl)-4-phenyl-1,2-dihydropyrimidine
CID 170270335
3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole
CID 166737676
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole
CID 144834657
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
2-dibenzothiophen-2-yl-4-(8-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250337
2-dibenzothiophen-2-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198924
4-(8-dibenzothiophen-2-yldibenzofuran-2-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 167185632
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
4,6-diphenyl-2-[4-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzofuran-2-yl]-1,2-dihydropyrimidine
CID 156553980

Frequently Asked Questions

What is the IUPAC name of 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine?
The IUPAC name of 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine (CID 156558256) is 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine.
What is the SMILES notation for 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine?
The canonical SMILES for 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine is C1=C(c2ccc3oc4c(-c5ccc6sc7ccccc7c6c5)cc5ccccc5c4c3c2)NC(c2ccc(-c3ccccc3)cc2)N=C1c1ccccc1.
What is the InChIKey of 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine?
The InChIKey is PHTFWSDYWSPUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2OS/c1-3-11-31(12-4-1)32-19-21-34(22-20-32)50-51-43(33-13-5-2-6-14-33)30-44(52-50)37-23-25-45-42(29-37)48-38-16-8-7-15-35(38)27-40(49(48)53-45)36-24-26-47-41(28-36)39-17-9-10-18-46(39)54-47/h1-30,50,52H.
What are the key properties of 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine?
6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine has a molecular weight of 708.89 g/mol, XLogP of 13.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-dibenzothiophen-2-ylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-2-(4-phenylphenyl)-1,2-dihydropyrimidine is sourced from PubChem (CID 156558256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).