2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C61H39N3 — CID 134577277

IUPAC2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c6ccccc6c6c7ccccc7ccc6c5c4)n3)c2)cc1
InChIInChI=1S/C61H39N3/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)47-34-35-54-52-30-12-10-28-50(52)49-27-9-11-29-51(49)53-31-13-14-32-55(53)58-48-26-8-7-21-42(48)33-36-56(58)57(54)39-47/h1-39H/b50-49-,53-51-,54-52-,57-56-,58-55-
InChIKeyUQISNAVNZBYEOV-KGUYYWKFSA-N
MW814.00 g/mol
LogP16.25
Rot. Bonds5

About 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 134577277) has the molecular formula C61H39N3 and a molecular weight of 814.00 g/mol. Its IUPAC name is 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID134577277
Molecular FormulaC61H39N3
Molecular Weight814.00 g/mol
Exact Mass813.31
IUPAC Name2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c6ccccc6c6c7ccccc7ccc6c5c4)n3)c2)cc1
InChIInChI=1S/C61H39N3/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)47-34-35-54-52-30-12-10-28-50(52)49-27-9-11-29-51(49)53-31-13-14-32-55(53)58-48-26-8-7-21-42(48)33-36-56(58)57(54)39-47/h1-39H/b50-49-,53-51-,54-52-,57-56-,58-55-
InChIKeyUQISNAVNZBYEOV-KGUYYWKFSA-N
XLogP16.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(3,5-diphenylphenyl)-4-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-6-phenyl-1,3,5-triazine
CID 134577270
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-[4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167410396
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087429
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 134577277) is 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6c6ccccc6c6ccccc6c6c7ccccc7ccc6c5c4)n3)c2)cc1.
What is the InChIKey of 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is UQISNAVNZBYEOV-KGUYYWKFSA-N. The full InChI is InChI=1S/C61H39N3/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)47-34-35-54-52-30-12-10-28-50(52)49-27-9-11-29-51(49)53-31-13-14-32-55(53)58-48-26-8-7-21-42(48)33-36-56(58)57(54)39-47/h1-39H/b50-49-,53-51-,54-52-,57-56-,58-55-.
What are the key properties of 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 814.00 g/mol, XLogP of 16.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134577277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).