2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole

C123H75N9O3S — CID 161485729

IUPAC2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6oc(-c7cccc8c7sc7ccccc78)nc6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5ccc6nc(-c7ccccc7)oc6c5c4c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7oc(-c8ccccc8)nc7c65)c4)c3)n2)cc1
InChIInChI=1S/C43H25N3OS.C43H27N3O.C37H23N3O/c1-3-10-26(11-4-1)35-25-36(27-12-5-2-6-13-27)45-42(44-35)30-20-22-31-29(24-30)19-18-28-21-23-37-40(39(28)31)46-43(47-37)34-16-9-15-33-32-14-7-8-17-38(32)48-41(33)34;1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31;1-4-10-25(11-5-1)32-23-33(26-12-6-2-7-13-26)39-36(38-32)29-19-17-24-16-18-27-20-21-31-35(34(27)30(24)22-29)41-37(40-31)28-14-8-3-9-15-28/h1-25H;1-27H;1-23H
InChIKeyWEYIBYHZGJBTCX-UHFFFAOYSA-N
MW1759.08 g/mol
LogP32.81
Rot. Bonds13

About 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole

2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole (PubChem CID 161485729) has the molecular formula C123H75N9O3S and a molecular weight of 1759.08 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole
PubChem CID161485729
Molecular FormulaC123H75N9O3S
Molecular Weight1759.08 g/mol
Exact Mass1757.57
IUPAC Name2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6oc(-c7cccc8c7sc7ccccc78)nc6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5ccc6nc(-c7ccccc7)oc6c5c4c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7oc(-c8ccccc8)nc7c65)c4)c3)n2)cc1
InChIInChI=1S/C43H25N3OS.C43H27N3O.C37H23N3O/c1-3-10-26(11-4-1)35-25-36(27-12-5-2-6-13-27)45-42(44-35)30-20-22-31-29(24-30)19-18-28-21-23-37-40(39(28)31)46-43(47-37)34-16-9-15-33-32-14-7-8-17-38(32)48-41(33)34;1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31;1-4-10-25(11-5-1)32-23-33(26-12-6-2-7-13-26)39-36(38-32)29-19-17-24-16-18-27-20-21-31-35(34(27)30(24)22-29)41-37(40-31)28-14-8-3-9-15-28/h1-25H;1-27H;1-23H
InChIKeyWEYIBYHZGJBTCX-UHFFFAOYSA-N
XLogP32.81
TPSA155.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.08
LogP ≤ 532.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[g][1,3]benzoxazole
CID 138633567
9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzothiazole
CID 159319069
13-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 177085978
18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086256
9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole
CID 176764469
7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole
CID 138633590
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347
18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-yl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086146
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 138633638
4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171584514
2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 153084014

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole (CID 161485729) is 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6oc(-c7cccc8c7sc7ccccc78)nc6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4ccc5ccc6nc(-c7ccccc7)oc6c5c4c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7oc(-c8ccccc8)nc7c65)c4)c3)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole?
The InChIKey is WEYIBYHZGJBTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS.C43H27N3O.C37H23N3O/c1-3-10-26(11-4-1)35-25-36(27-12-5-2-6-13-27)45-42(44-35)30-20-22-31-29(24-30)19-18-28-21-23-37-40(39(28)31)46-43(47-37)34-16-9-15-33-32-14-7-8-17-38(32)48-41(33)34;1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31;1-4-10-25(11-5-1)32-23-33(26-12-6-2-7-13-26)39-36(38-32)29-19-17-24-16-18-27-20-21-31-35(34(27)30(24)22-29)41-37(40-31)28-14-8-3-9-15-28/h1-25H;1-27H;1-23H.
What are the key properties of 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole?
2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole has a molecular weight of 1759.08 g/mol, XLogP of 32.81, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 161485729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).