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

C58H35N3OS — CID 170929878

IUPAC2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cc6c7ccccc7oc6c6c5sc5ccccc56)ccc3-4)n2)cc1
InChIInChI=1S/C58H35N3OS/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/h1-35H
InChIKeyHOJASJCSTTZKGK-UHFFFAOYSA-N
MW822.01 g/mol
LogP15.17
Rot. Bonds6

About 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

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 (PubChem CID 170929878) has the molecular formula C58H35N3OS and a molecular weight of 822.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170929878
Molecular FormulaC58H35N3OS
Molecular Weight822.01 g/mol
Exact Mass821.25
IUPAC Name2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cc6c7ccccc7oc6c6c5sc5ccccc56)ccc3-4)n2)cc1
InChIInChI=1S/C58H35N3OS/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/h1-35H
InChIKeyHOJASJCSTTZKGK-UHFFFAOYSA-N
XLogP15.17
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 170342012
2-(9,9-diphenylfluoren-2-yl)-4-(4-naphtho[1,2-b][1]benzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazine;2-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 161426353
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
2-dibenzofuran-4-yl-4-[3-(9,9-diphenylfluoren-2-yl)-5-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 164799713
2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002565
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-[4-(9,9-diphenylfluoren-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491019
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
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cc6c7ccccc7oc6c6c5sc5ccccc56)ccc3-4)n2)cc1.
What is the InChIKey of 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?
The InChIKey is HOJASJCSTTZKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS/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/h1-35H.
What are the key properties of 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?
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 has a molecular weight of 822.01 g/mol, XLogP of 15.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170929878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).