2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one

C46H27N3O2S — CID 167132701

IUPAC2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one
SMILESO=C1c2cc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)ccc2-c2ccc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc21
InChIInChI=1S/C46H27N3O2S/c50-41-35-23-28(34-25-37-32-15-7-9-17-38(32)51-42(37)40-33-16-8-10-18-39(33)52-43(34)40)19-21-30(35)31-22-20-29(24-36(31)41)46-48-44(26-11-3-1-4-12-26)47-45(49-46)27-13-5-2-6-14-27/h1-25,46H,(H,47,48,49)
InChIKeyPTLKICPYXUUSJA-UHFFFAOYSA-N
MW685.81 g/mol
LogP11.33
Rot. Bonds4

About 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one

2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one (PubChem CID 167132701) has the molecular formula C46H27N3O2S and a molecular weight of 685.81 g/mol. Its IUPAC name is 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one.

Molecular Properties

Compound Name2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one
PubChem CID167132701
Molecular FormulaC46H27N3O2S
Molecular Weight685.81 g/mol
Exact Mass685.18
IUPAC Name2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one
SMILESO=C1c2cc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)ccc2-c2ccc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc21
InChIInChI=1S/C46H27N3O2S/c50-41-35-23-28(34-25-37-32-15-7-9-17-38(32)51-42(37)40-33-16-8-10-18-39(33)52-43(34)40)19-21-30(35)31-22-20-29(24-36(31)41)46-48-44(26-11-3-1-4-12-26)47-45(49-46)27-13-5-2-6-14-27/h1-25,46H,(H,47,48,49)
InChIKeyPTLKICPYXUUSJA-UHFFFAOYSA-N
XLogP11.33
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one with MolForge

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Related Compounds

4-[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]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132638
N-[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)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 123716459
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-dibenzothiophen-3-yl-6-phenyl-4-(6-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 146407770
2-phenyl-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 170246810
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
4-[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)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine
CID 167132428
9-[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)phenyl]carbazole
CID 170348325
4-phenanthren-3-yl-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246119
9,9-dimethyl-N-[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)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132696
4-(4-naphthalen-1-ylphenyl)-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)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167132630

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one?
The IUPAC name of 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one (CID 167132701) is 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one.
What is the SMILES notation for 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one?
The canonical SMILES for 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one is O=C1c2cc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)ccc2-c2ccc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc21.
What is the InChIKey of 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one?
The InChIKey is PTLKICPYXUUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O2S/c50-41-35-23-28(34-25-37-32-15-7-9-17-38(32)51-42(37)40-33-16-8-10-18-39(33)52-43(34)40)19-21-30(35)31-22-20-29(24-36(31)41)46-48-44(26-11-3-1-4-12-26)47-45(49-46)27-13-5-2-6-14-27/h1-25,46H,(H,47,48,49).
What are the key properties of 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one?
2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one has a molecular weight of 685.81 g/mol, XLogP of 11.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-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)fluoren-9-one is sourced from PubChem (CID 167132701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).