2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C45H27N3OS — CID 170342012

IUPAC2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C45H27N3OS/c1-3-13-28(14-4-1)30-17-11-19-32(25-30)43-46-44(33-20-12-18-31(26-33)29-15-5-2-6-16-29)48-45(47-43)37-27-36-34-21-7-9-23-38(34)49-41(36)40-35-22-8-10-24-39(35)50-42(37)40/h1-27H
InChIKeyFTEOPLBFIOXHOW-UHFFFAOYSA-N
MW657.80 g/mol
LogP12.47
Rot. Bonds5

About 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 170342012) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID170342012
Molecular FormulaC45H27N3OS
Molecular Weight657.80 g/mol
Exact Mass657.19
IUPAC Name2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C45H27N3OS/c1-3-13-28(14-4-1)30-17-11-19-32(25-30)43-46-44(33-20-12-18-31(26-33)29-15-5-2-6-16-29)48-45(47-43)37-27-36-34-21-7-9-23-38(34)49-41(36)40-35-22-8-10-24-39(35)50-42(37)40/h1-27H
InChIKeyFTEOPLBFIOXHOW-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167132528
2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 170345723
2-phenyl-4-[6-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170201278
2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)pyridine
CID 167132645
2-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155078795
11-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 170929957
2-phenyl-4-[6-(4-phenyldibenzothiophen-1-yl)dibenzofuran-4-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170200294
2-[7-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-9,9-diphenylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170929878
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163883122
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430

Frequently Asked Questions

What is the IUPAC name of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 170342012) is 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is FTEOPLBFIOXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-13-28(14-4-1)30-17-11-19-32(25-30)43-46-44(33-20-12-18-31(26-33)29-15-5-2-6-16-29)48-45(47-43)37-27-36-34-21-7-9-23-38(34)49-41(36)40-35-22-8-10-24-39(35)50-42(37)40/h1-27H.
What are the key properties of 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170342012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).