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

C58H33N3OS — CID 170345723

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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)nc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C58H33N3OS/c1-2-14-35(15-3-1)55-59-56(61-57(60-55)45-33-44-42-19-7-12-24-50(42)62-53(44)52-43-20-8-13-25-51(43)63-54(45)52)36-28-26-34(27-29-36)37-30-31-41-40-18-6-11-23-48(40)58(49(41)32-37)46-21-9-4-16-38(46)39-17-5-10-22-47(39)58/h1-33H
InChIKeyRWAYVFFJBLQBFY-UHFFFAOYSA-N
MW819.99 g/mol
LogP15.15
Rot. Bonds4

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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine (PubChem CID 170345723) has the molecular formula C58H33N3OS and a molecular weight of 819.99 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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
PubChem CID170345723
Molecular FormulaC58H33N3OS
Molecular Weight819.99 g/mol
Exact Mass819.23
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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)nc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C58H33N3OS/c1-2-14-35(15-3-1)55-59-56(61-57(60-55)45-33-44-42-19-7-12-24-50(42)62-53(44)52-43-20-8-13-25-51(43)63-54(45)52)36-28-26-34(27-29-36)37-30-31-41-40-18-6-11-23-48(40)58(49(41)32-37)46-21-9-4-16-38(46)39-17-5-10-22-47(39)58/h1-33H
InChIKeyRWAYVFFJBLQBFY-UHFFFAOYSA-N
XLogP15.15
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.99
LogP ≤ 515.15
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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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
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-[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-dibenzofuran-4-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)-1,3,5-triazine
CID 155278995
2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002415
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179
2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734762
2-dibenzofuran-1-yl-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146649061
2-dibenzothiophen-1-yl-4-(2-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734614
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166003162
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-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002722

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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine (CID 170345723) 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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3)nc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)n2)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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is RWAYVFFJBLQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N3OS/c1-2-14-35(15-3-1)55-59-56(61-57(60-55)45-33-44-42-19-7-12-24-50(42)62-53(44)52-43-20-8-13-25-51(43)63-54(45)52)36-28-26-34(27-29-36)37-30-31-41-40-18-6-11-23-48(40)58(49(41)32-37)46-21-9-4-16-38(46)39-17-5-10-22-47(39)58/h1-33H.
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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 819.99 g/mol, XLogP of 15.15, 4 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-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 170345723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).