7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C55H36N4S — CID 166009833

IUPAC7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6sc7c(ccc8c(-c9ccccc9)nc9ccccc9c87)c6c5)c4)n3)ccc21
InChIInChI=1S/C55H36N4S/c1-55(2)45-22-11-9-20-39(45)43-32-38(24-28-46(43)55)54-58-52(34-16-7-4-8-17-34)57-53(59-54)37-19-13-18-35(30-37)36-25-29-48-44(31-36)40-26-27-42-49(51(40)60-48)41-21-10-12-23-47(41)56-50(42)33-14-5-3-6-15-33/h3-32H,1-2H3
InChIKeyVKCHPPYQBHNCIM-UHFFFAOYSA-N
MW784.99 g/mol
LogP14.58
Rot. Bonds5

About 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009833) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID166009833
Molecular FormulaC55H36N4S
Molecular Weight784.99 g/mol
Exact Mass784.27
IUPAC Name7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6sc7c(ccc8c(-c9ccccc9)nc9ccccc9c87)c6c5)c4)n3)ccc21
InChIInChI=1S/C55H36N4S/c1-55(2)45-22-11-9-20-39(45)43-32-38(24-28-46(43)55)54-58-52(34-16-7-4-8-17-34)57-53(59-54)37-19-13-18-35(30-37)36-25-29-48-44(31-36)40-26-27-42-49(51(40)60-48)41-21-10-12-23-47(41)56-50(42)33-14-5-3-6-15-33/h3-32H,1-2H3
InChIKeyVKCHPPYQBHNCIM-UHFFFAOYSA-N
XLogP14.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129134319
7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009762
6-(3-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]quinoline;6-(3-dibenzothiophen-2-ylphenyl)-[1]benzothiolo[2,3-c]quinoline;6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159380572
10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 163571465
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129124364
2-[3-[6-(9,9-dimethyl-6-phenylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121244928
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129123964
6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163617081
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123339
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009833) is 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6sc7c(ccc8c(-c9ccccc9)nc9ccccc9c87)c6c5)c4)n3)ccc21.
What is the InChIKey of 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is VKCHPPYQBHNCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-55(2)45-22-11-9-20-39(45)43-32-38(24-28-46(43)55)54-58-52(34-16-7-4-8-17-34)57-53(59-54)37-19-13-18-35(30-37)36-25-29-48-44(31-36)40-26-27-42-49(51(40)60-48)41-21-10-12-23-47(41)56-50(42)33-14-5-3-6-15-33/h3-32H,1-2H3.
What are the key properties of 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 784.99 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).