2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine

C61H39N3S — CID 134571975

IUPAC2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)-c4ccc6ccccc6c4Sc4ccccc4-c4ccccc4-c4ccccc4-5)n3)c2)cc1
InChIInChI=1S/C61H39N3S/c1-3-17-40(18-4-1)43-22-15-24-45(37-43)59-62-60(46-25-16-23-44(38-46)41-19-5-2-6-20-41)64-61(63-59)47-34-35-53-51-29-10-9-27-49(51)50-28-11-12-30-52(50)54-31-13-14-32-57(54)65-58-48-26-8-7-21-42(48)33-36-55(58)56(53)39-47/h1-39H
InChIKeyPWQWZZIWKICXNW-UHFFFAOYSA-N
MW846.07 g/mol
LogP16.49
Rot. Bonds5

About 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine

2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine (PubChem CID 134571975) has the molecular formula C61H39N3S and a molecular weight of 846.07 g/mol. Its IUPAC name is 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine
PubChem CID134571975
Molecular FormulaC61H39N3S
Molecular Weight846.07 g/mol
Exact Mass845.29
IUPAC Name2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)-c4ccc6ccccc6c4Sc4ccccc4-c4ccccc4-c4ccccc4-5)n3)c2)cc1
InChIInChI=1S/C61H39N3S/c1-3-17-40(18-4-1)43-22-15-24-45(37-43)59-62-60(46-25-16-23-44(38-46)41-19-5-2-6-20-41)64-61(63-59)47-34-35-53-51-29-10-9-27-49(51)50-28-11-12-30-52(50)54-31-13-14-32-57(54)65-58-48-26-8-7-21-42(48)33-36-55(58)56(53)39-47/h1-39H
InChIKeyPWQWZZIWKICXNW-UHFFFAOYSA-N
XLogP16.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-naphthalen-1-yl-4-phenylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297158
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2,4-dinaphthalen-1-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598334
2-[3-naphthalen-1-yl-4-(4-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146187509
2-[3-(2,4-diphenylphenyl)phenyl]-4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 169297185
2-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(6-phenylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 169302485
2,4-diphenyl-6-[12-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-1,3,5-triazine
CID 170183330
2,4-diphenyl-6-[3-(10-tetraphenylen-2-ylanthracen-9-yl)phenyl]-1,3,5-triazine
CID 138553182
2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311645
2-naphthalen-1-yl-4-[3-(2-naphthalen-2-yl-4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 169297170
2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]-4-[2-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazine
CID 121264855
2-phenyl-4-(3-phenylphenyl)-6-[3-phenyl-4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052388

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine (CID 134571975) is 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)-c4ccc6ccccc6c4Sc4ccccc4-c4ccccc4-c4ccccc4-5)n3)c2)cc1.
What is the InChIKey of 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine?
The InChIKey is PWQWZZIWKICXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3S/c1-3-17-40(18-4-1)43-22-15-24-45(37-43)59-62-60(46-25-16-23-44(38-46)41-19-5-2-6-20-41)64-61(63-59)47-34-35-53-51-29-10-9-27-49(51)50-28-11-12-30-52(50)54-31-13-14-32-57(54)65-58-48-26-8-7-21-42(48)33-36-55(58)56(53)39-47/h1-39H.
What are the key properties of 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine?
2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine has a molecular weight of 846.07 g/mol, XLogP of 16.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 134571975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).