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

C58H39N3OS — CID 167132638

IUPAC4-[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
SMILESc1ccc(C2=NC(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cc6c7ccccc7oc6c6c5sc5ccccc56)ccc3-4)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C58H39N3OS/c1-5-17-36(18-6-1)55-59-56(37-19-7-2-8-20-37)61-57(60-55)39-30-32-43-42-31-29-38(33-48(42)58(49(43)34-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41)46-35-47-44-25-13-15-27-50(44)62-53(47)52-45-26-14-16-28-51(45)63-54(46)52/h1-35,55,57,60H,(H,59,61)
InChIKeyGVAFCIDLJGQVJB-UHFFFAOYSA-N
MW826.04 g/mol
LogP14.32
Rot. Bonds6

About 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

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 (PubChem CID 167132638) has the molecular formula C58H39N3OS and a molecular weight of 826.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167132638
Molecular FormulaC58H39N3OS
Molecular Weight826.04 g/mol
Exact Mass825.28
IUPAC Name4-[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
SMILESc1ccc(C2=NC(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cc6c7ccccc7oc6c6c5sc5ccccc56)ccc3-4)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C58H39N3OS/c1-5-17-36(18-6-1)55-59-56(37-19-7-2-8-20-37)61-57(60-55)39-30-32-43-42-31-29-38(33-48(42)58(49(43)34-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41)46-35-47-44-25-13-15-27-50(44)62-53(47)52-45-26-14-16-28-51(45)63-54(46)52/h1-35,55,57,60H,(H,59,61)
InChIKeyGVAFCIDLJGQVJB-UHFFFAOYSA-N
XLogP14.32
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 514.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
6-(3,5-diphenylphenyl)-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-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132650
6-(4-anthracen-9-ylphenyl)-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-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132642
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
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
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
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-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 145077505
4-dibenzothiophen-3-yl-2-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029334
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
4-[3-(8-naphthalen-1-yldibenzofuran-1-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 134198760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2=NC(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cc6c7ccccc7oc6c6c5sc5ccccc56)ccc3-4)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 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?
The InChIKey is GVAFCIDLJGQVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3OS/c1-5-17-36(18-6-1)55-59-56(37-19-7-2-8-20-37)61-57(60-55)39-30-32-43-42-31-29-38(33-48(42)58(49(43)34-39,40-21-9-3-10-22-40)41-23-11-4-12-24-41)46-35-47-44-25-13-15-27-50(44)62-53(47)52-45-26-14-16-28-51(45)63-54(46)52/h1-35,55,57,60H,(H,59,61).
What are the key properties of 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?
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 has a molecular weight of 826.04 g/mol, XLogP of 14.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167132638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).