2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine

C49H36N4S — CID 172765031

IUPAC2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine
SMILESCc1c(-c2c(-c3ccccc3-c3ccccc3)nnnc2-c2c(-c3ccccc3)c(C)c(C)c3sc4ccccc4c23)nc2c(c1C)-c1ccccc1C2
InChIInChI=1S/C49H36N4S/c1-28-30(3)46(50-39-27-34-21-11-12-23-36(34)42(28)39)45-47(37-24-14-13-22-35(37)32-17-7-5-8-18-32)51-53-52-48(45)44-41(33-19-9-6-10-20-33)29(2)31(4)49-43(44)38-25-15-16-26-40(38)54-49/h5-26H,27H2,1-4H3
InChIKeyMEUAGYZTDUXWCC-UHFFFAOYSA-N
MW712.92 g/mol
LogP12.77
Rot. Bonds5

About 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine

2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine (PubChem CID 172765031) has the molecular formula C49H36N4S and a molecular weight of 712.92 g/mol. Its IUPAC name is 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine.

Molecular Properties

Compound Name2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine
PubChem CID172765031
Molecular FormulaC49H36N4S
Molecular Weight712.92 g/mol
Exact Mass712.27
IUPAC Name2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine
SMILESCc1c(-c2c(-c3ccccc3-c3ccccc3)nnnc2-c2c(-c3ccccc3)c(C)c(C)c3sc4ccccc4c23)nc2c(c1C)-c1ccccc1C2
InChIInChI=1S/C49H36N4S/c1-28-30(3)46(50-39-27-34-21-11-12-23-36(34)42(28)39)45-47(37-24-14-13-22-35(37)32-17-7-5-8-18-32)51-53-52-48(45)44-41(33-19-9-6-10-20-33)29(2)31(4)49-43(44)38-25-15-16-26-40(38)54-49/h5-26H,27H2,1-4H3
InChIKeyMEUAGYZTDUXWCC-UHFFFAOYSA-N
XLogP12.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 166133543
4-[2-dibenzothiophen-1-yl-3-(2-phenylphenyl)phenyl]-5-phenyl-6-(2-phenylphenyl)triazine
CID 166133514
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-[3-phenyl-2-(2-phenyldibenzothiophen-1-yl)phenyl]triazine
CID 166134723
4,5-diphenyl-6-[2-(2-phenylphenyl)dibenzothiophen-1-yl]triazine
CID 166133527
4-(2,3-dimethyl-4-phenyl-9H-fluoren-1-yl)-6-phenyl-5-(3-phenyl-1-benzoselenophen-2-yl)triazine
CID 166133546
4,5-diphenyl-6-[2-(1-phenyldibenzothiophen-2-yl)phenyl]triazine
CID 166135108
4-phenyl-5-(2-phenylphenyl)-6-[2-(2-phenylphenyl)dibenzothiophen-1-yl]triazine
CID 166134291
4-phenyl-5-(2-phenylphenyl)-6-[3-phenyl-2-(2-phenyldibenzothiophen-1-yl)phenyl]triazine
CID 166134551
4-phenyl-5-(2-phenylphenyl)-6-[3-phenyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 172700237
24-[5,6-bis(2-phenylphenyl)triazin-4-yl]-4,5,25,26-tetramethyl-23-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2,4,6,8,10,12,14,16,18,22(27),23,25-tridecaene
CID 166134610
4-[6-[2-(2,3-dimethyl-9H-fluoren-1-yl)-3-phenyldibenzothiophen-1-yl]-2,3-diphenylphenyl]triazine
CID 166134012

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine?
The IUPAC name of 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine (CID 172765031) is 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine.
What is the SMILES notation for 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine?
The canonical SMILES for 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine is Cc1c(-c2c(-c3ccccc3-c3ccccc3)nnnc2-c2c(-c3ccccc3)c(C)c(C)c3sc4ccccc4c23)nc2c(c1C)-c1ccccc1C2.
What is the InChIKey of 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine?
The InChIKey is MEUAGYZTDUXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4S/c1-28-30(3)46(50-39-27-34-21-11-12-23-36(34)42(28)39)45-47(37-24-14-13-22-35(37)32-17-7-5-8-18-32)51-53-52-48(45)44-41(33-19-9-6-10-20-33)29(2)31(4)49-43(44)38-25-15-16-26-40(38)54-49/h5-26H,27H2,1-4H3.
What are the key properties of 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine?
2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine has a molecular weight of 712.92 g/mol, XLogP of 12.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethyl-2-phenyldibenzothiophen-1-yl)-6-(2-phenylphenyl)triazin-5-yl]-3,4-dimethyl-9H-indeno[2,1-b]pyridine is sourced from PubChem (CID 172765031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).