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

C129H79N9OS2 — CID 159319069

IUPAC9-(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
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4c(ccc5ccc6nc(-c7ccccc7)oc6c54)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7sc(-c8ccccc8)nc7c65)c4)n3)c2)cc1.c1ccc(-c2nc3c(ccc4ccc5cc(-c6nc(-c7ccc8ccccc8c7)cc(-c7ccc8ccccc8c7)n6)ccc5c43)s2)cc1
InChIInChI=1S/C45H27N3S.C43H27N3S.C41H25N3O/c1-2-10-31(11-3-1)45-48-43-41(49-45)23-21-30-16-17-34-26-37(20-22-38(34)42(30)43)44-46-39(35-18-14-28-8-4-6-12-32(28)24-35)27-40(47-44)36-19-15-29-9-5-7-13-33(29)25-36;1-4-11-28(12-5-1)32-17-10-18-34(25-32)38-27-37(29-13-6-2-7-14-29)44-42(45-38)35-21-23-36-33(26-35)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31;1-3-10-27(11-4-1)36-25-37(32-18-15-26-9-7-8-14-30(26)23-32)43-40(42-36)33-19-21-34-31(24-33)17-16-28-20-22-35-39(38(28)34)45-41(44-35)29-12-5-2-6-13-29/h1-27H;1-27H;1-25H
InChIKeyLDNDTGHJLSERJW-UHFFFAOYSA-N
MW1835.25 g/mol
LogP34.84
Rot. Bonds13

About 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

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 (PubChem CID 159319069) has the molecular formula C129H79N9OS2 and a molecular weight of 1835.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID159319069
Molecular FormulaC129H79N9OS2
Molecular Weight1835.25 g/mol
Exact Mass1833.58
IUPAC Name9-(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
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4c(ccc5ccc6nc(-c7ccccc7)oc6c54)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7sc(-c8ccccc8)nc7c65)c4)n3)c2)cc1.c1ccc(-c2nc3c(ccc4ccc5cc(-c6nc(-c7ccc8ccccc8c7)cc(-c7ccc8ccccc8c7)n6)ccc5c43)s2)cc1
InChIInChI=1S/C45H27N3S.C43H27N3S.C41H25N3O/c1-2-10-31(11-3-1)45-48-43-41(49-45)23-21-30-16-17-34-26-37(20-22-38(34)42(30)43)44-46-39(35-18-14-28-8-4-6-12-32(28)24-35)27-40(47-44)36-19-15-29-9-5-7-13-33(29)25-36;1-4-11-28(12-5-1)32-17-10-18-34(25-32)38-27-37(29-13-6-2-7-14-29)44-42(45-38)35-21-23-36-33(26-35)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31;1-3-10-27(11-4-1)36-25-37(32-18-15-26-9-7-8-14-30(26)23-32)43-40(42-36)33-19-21-34-31(24-33)17-16-28-20-22-35-39(38(28)34)45-41(44-35)29-12-5-2-6-13-29/h1-27H;1-27H;1-25H
InChIKeyLDNDTGHJLSERJW-UHFFFAOYSA-N
XLogP34.84
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.25
LogP ≤ 534.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2,3-diphenyl-9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e]benzimidazole
CID 157258466
9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 139312741
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-2-ylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631698
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
18-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631316
18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631563
9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole
CID 176764469
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N,2-diphenylnaphtho[1,2-e][1,3]benzothiazol-9-amine;N-phenyl-N-[4-(2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]naphthalen-2-amine;2-phenyl-9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzoxazole
CID 160875323
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347
18-[4-naphthalen-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-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 177085742
19-[4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631677
9-[4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4c(ccc5ccc6nc(-c7ccccc7)oc6c54)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7sc(-c8ccccc8)nc7c65)c4)n3)c2)cc1.c1ccc(-c2nc3c(ccc4ccc5cc(-c6nc(-c7ccc8ccccc8c7)cc(-c7ccc8ccccc8c7)n6)ccc5c43)s2)cc1.
What is the InChIKey of 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?
The InChIKey is LDNDTGHJLSERJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S.C43H27N3S.C41H25N3O/c1-2-10-31(11-3-1)45-48-43-41(49-45)23-21-30-16-17-34-26-37(20-22-38(34)42(30)43)44-46-39(35-18-14-28-8-4-6-12-32(28)24-35)27-40(47-44)36-19-15-29-9-5-7-13-33(29)25-36;1-4-11-28(12-5-1)32-17-10-18-34(25-32)38-27-37(29-13-6-2-7-14-29)44-42(45-38)35-21-23-36-33(26-35)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31;1-3-10-27(11-4-1)36-25-37(32-18-15-26-9-7-8-14-30(26)23-32)43-40(42-36)33-19-21-34-31(24-33)17-16-28-20-22-35-39(38(28)34)45-41(44-35)29-12-5-2-6-13-29/h1-27H;1-27H;1-25H.
What are the key properties of 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?
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 has a molecular weight of 1835.25 g/mol, XLogP of 34.84, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159319069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).