7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene

C51H36N4S — CID 166133939

IUPAC7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene
SMILESCc1cc2c(c(-c3nnnc(-c4cc5c6ccc7c(c6cc-5sn4)Cc4ccccc4-7)c3-c3c(C)c(C)cc4c3Cc3ccccc3-4)c1C)Cc1ccccc1-2
InChIInChI=1S/C51H36N4S/c1-26-19-38-34-15-9-6-12-31(34)22-43(38)47(28(26)3)49-50(52-55-53-51(49)48-29(4)27(2)20-39-35-16-10-7-13-32(35)23-44(39)48)45-24-42-37-18-17-36-33-14-8-5-11-30(33)21-40(36)41(37)25-46(42)56-54-45/h5-20,24-25H,21-23H2,1-4H3
InChIKeyMSPAOAGUQLSVHE-UHFFFAOYSA-N
MW736.94 g/mol
LogP12.53
Rot. Bonds3

About 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene

7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene (PubChem CID 166133939) has the molecular formula C51H36N4S and a molecular weight of 736.94 g/mol. Its IUPAC name is 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene
PubChem CID166133939
Molecular FormulaC51H36N4S
Molecular Weight736.94 g/mol
Exact Mass736.27
IUPAC Name7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene
SMILESCc1cc2c(c(-c3nnnc(-c4cc5c6ccc7c(c6cc-5sn4)Cc4ccccc4-7)c3-c3c(C)c(C)cc4c3Cc3ccccc3-4)c1C)Cc1ccccc1-2
InChIInChI=1S/C51H36N4S/c1-26-19-38-34-15-9-6-12-31(34)22-43(38)47(28(26)3)49-50(52-55-53-51(49)48-29(4)27(2)20-39-35-16-10-7-13-32(35)23-44(39)48)45-24-42-37-18-17-36-33-14-8-5-11-30(33)21-40(36)41(37)25-46(42)56-54-45/h5-20,24-25H,21-23H2,1-4H3
InChIKeyMSPAOAGUQLSVHE-UHFFFAOYSA-N
XLogP12.53
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-phenyl-6-(2-phenyldibenzofuran-1-yl)phenyl]triazine
CID 166134822
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[3-phenyl-2-(2-phenyldibenzothiophen-1-yl)phenyl]triazine
CID 166134723
4-(2,3-dimethyl-9H-fluoren-1-yl)triazine
CID 170983869
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166133543
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-[2-[3-(2,3-dimethyl-9H-fluoren-1-yl)-1-benzoselenophen-2-yl]phenyl]-6-phenyltriazine
CID 166133641
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[3-phenyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166134087
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)phenyl]dibenzoselenophen-1-yl]triazine
CID 166134544
2-(2,3-dimethyl-9H-fluoren-1-yl)-1-(5,6-diphenyltriazin-4-yl)-9H-carbazole
CID 166133765
5-(2,3-dimethyl-9H-fluoren-1-yl)-4-(3-phenyl-1-benzoselenophen-2-yl)-6-(2-phenylphenyl)triazine
CID 166134239
tris(1-(2,3-dimethyl-9H-fluoren-1-yl)isoquinoline);iridium(3+)
CID 175811076
4-[2-(2,3-dimethyl-9H-fluoren-1-yl)-6-[2-(2,3-dimethyl-9H-fluoren-1-yl)dibenzothiophen-1-yl]-3-phenylphenyl]triazine
CID 166134982
1-(2,3-dimethyl-9H-fluoren-1-yl)-2-(2-naphthalen-1-ylphenyl)anthracene
CID 166545030

Frequently Asked Questions

What is the IUPAC name of 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene?
The IUPAC name of 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene (CID 166133939) is 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene?
The canonical SMILES for 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene is Cc1cc2c(c(-c3nnnc(-c4cc5c6ccc7c(c6cc-5sn4)Cc4ccccc4-7)c3-c3c(C)c(C)cc4c3Cc3ccccc3-4)c1C)Cc1ccccc1-2.
What is the InChIKey of 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene?
The InChIKey is MSPAOAGUQLSVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4S/c1-26-19-38-34-15-9-6-12-31(34)22-43(38)47(28(26)3)49-50(52-55-53-51(49)48-29(4)27(2)20-39-35-16-10-7-13-32(35)23-44(39)48)45-24-42-37-18-17-36-33-14-8-5-11-30(33)21-40(36)41(37)25-46(42)56-54-45/h5-20,24-25H,21-23H2,1-4H3.
What are the key properties of 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene?
7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene has a molecular weight of 736.94 g/mol, XLogP of 12.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5,6-bis(2,3-dimethyl-9H-fluoren-1-yl)triazin-4-yl]-5-thia-6-azapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 166133939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).