2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine

C51H27N3OS2 — CID 176775634

IUPAC2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)oc3ccc5ccccc5c34)nc(-c3cc4ccccc4c4sc5ccccc5c34)n1)c1c3ccccc3sc21
InChIInChI=1S/C51H27N3OS2/c1-4-14-32-28(11-1)22-24-40-44(32)35-23-21-31(27-41(35)55-40)49-52-50(38-25-29-12-2-5-15-33(29)47-45(38)36-17-7-9-19-42(36)56-47)54-51(53-49)39-26-30-13-3-6-16-34(30)48-46(39)37-18-8-10-20-43(37)57-48/h1-27H
InChIKeyFXGMGRSIPCZXDK-UHFFFAOYSA-N
MW761.93 g/mol
LogP14.97
Rot. Bonds3

About 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine

2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine (PubChem CID 176775634) has the molecular formula C51H27N3OS2 and a molecular weight of 761.93 g/mol. Its IUPAC name is 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
PubChem CID176775634
Molecular FormulaC51H27N3OS2
Molecular Weight761.93 g/mol
Exact Mass761.16
IUPAC Name2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
SMILESc1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)oc3ccc5ccccc5c34)nc(-c3cc4ccccc4c4sc5ccccc5c34)n1)c1c3ccccc3sc21
InChIInChI=1S/C51H27N3OS2/c1-4-14-32-28(11-1)22-24-40-44(32)35-23-21-31(27-41(35)55-40)49-52-50(38-25-29-12-2-5-15-33(29)47-45(38)36-17-7-9-19-42(36)56-47)54-51(53-49)39-26-30-13-3-6-16-34(30)48-46(39)37-18-8-10-20-43(37)57-48/h1-27H
InChIKeyFXGMGRSIPCZXDK-UHFFFAOYSA-N
XLogP14.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 174310513
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 174310512
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-dibenzofuran-3-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-12-yl)-1,3,5-triazine
CID 170268755
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 177130748
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-(4-naphtho[1,2-b][1]benzothiol-6-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 163886647
2-(9-dibenzothiophen-2-ylnaphtho[1,2-b][1]benzofuran-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 177130835
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743482
2-dibenzothiophen-4-yl-4-(7-methyldibenzofuran-3-yl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278693
2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130288916

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
The IUPAC name of 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine (CID 176775634) is 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine.
What is the SMILES notation for 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
The canonical SMILES for 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine is c1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)oc3ccc5ccccc5c34)nc(-c3cc4ccccc4c4sc5ccccc5c34)n1)c1c3ccccc3sc21.
What is the InChIKey of 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
The InChIKey is FXGMGRSIPCZXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27N3OS2/c1-4-14-32-28(11-1)22-24-40-44(32)35-23-21-31(27-41(35)55-40)49-52-50(38-25-29-12-2-5-15-33(29)47-45(38)36-17-7-9-19-42(36)56-47)54-51(53-49)39-26-30-13-3-6-16-34(30)48-46(39)37-18-8-10-20-43(37)57-48/h1-27H.
What are the key properties of 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?
2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine has a molecular weight of 761.93 g/mol, XLogP of 14.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine is sourced from PubChem (CID 176775634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).