2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol

C183H197N15O8S5 — CID 165036271

IUPAC2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
SMILESCCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C43H49N3O2S.C41H47N3O2S.C39H47N3O2S.C31H27N3OS.C29H27N3OS/c1-5-9-15-29(7-3)27-48-32-22-24-37(40(47)25-32)41-44-42(46-43(45-41)49-28-30(8-4)16-10-6-2)39-26-38-33-18-12-11-17-31(33)21-23-36(38)34-19-13-14-20-35(34)39;1-5-9-12-27(7-3)25-46-32-20-23-35(36(45)24-32)40-42-39(43-41(44-40)47-26-28(8-4)13-10-6-2)34-22-19-31-17-16-29-14-11-15-30-18-21-33(34)38(31)37(29)30;1-5-9-15-27(7-3)25-44-30-21-22-34(36(43)24-30)37-40-38(42-39(41-37)45-26-28(8-4)16-10-6-2)35-23-29-17-11-12-18-31(29)32-19-13-14-20-33(32)35;1-2-3-4-7-19-36-31-33-29(32-30(34-31)25-11-5-6-12-26(25)35)24-18-16-22-14-13-20-9-8-10-21-15-17-23(24)28(22)27(20)21;1-2-3-4-11-18-34-29-31-27(24-16-9-10-17-26(24)33)30-28(32-29)25-19-20-12-5-6-13-21(20)22-14-7-8-15-23(22)25/h11-14,17-26,29-30,47H,5-10,15-16,27-28H2,1-4H3;11,14-24,27-28,45H,5-10,12-13,25-26H2,1-4H3;11-14,17-24,27-28,43H,5-10,15-16,25-26H2,1-4H3;5-6,8-18,35H,2-4,7,19H2,1H3;5-10,12-17,19,33H,2-4,11,18H2,1H3
InChIKeyNKQVNEKJEVRADF-UHFFFAOYSA-N
MW2895.02 g/mol
LogP51.48
Rot. Bonds64

About 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol

2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol (PubChem CID 165036271) has the molecular formula C183H197N15O8S5 and a molecular weight of 2895.02 g/mol. Its IUPAC name is 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
PubChem CID165036271
Molecular FormulaC183H197N15O8S5
Molecular Weight2895.02 g/mol
Exact Mass2892.41
IUPAC Name2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
SMILESCCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C43H49N3O2S.C41H47N3O2S.C39H47N3O2S.C31H27N3OS.C29H27N3OS/c1-5-9-15-29(7-3)27-48-32-22-24-37(40(47)25-32)41-44-42(46-43(45-41)49-28-30(8-4)16-10-6-2)39-26-38-33-18-12-11-17-31(33)21-23-36(38)34-19-13-14-20-35(34)39;1-5-9-12-27(7-3)25-46-32-20-23-35(36(45)24-32)40-42-39(43-41(44-40)47-26-28(8-4)13-10-6-2)34-22-19-31-17-16-29-14-11-15-30-18-21-33(34)38(31)37(29)30;1-5-9-15-27(7-3)25-44-30-21-22-34(36(43)24-30)37-40-38(42-39(41-37)45-26-28(8-4)16-10-6-2)35-23-29-17-11-12-18-31(29)32-19-13-14-20-33(32)35;1-2-3-4-7-19-36-31-33-29(32-30(34-31)25-11-5-6-12-26(25)35)24-18-16-22-14-13-20-9-8-10-21-15-17-23(24)28(22)27(20)21;1-2-3-4-11-18-34-29-31-27(24-16-9-10-17-26(24)33)30-28(32-29)25-19-20-12-5-6-13-21(20)22-14-7-8-15-23(22)25/h11-14,17-26,29-30,47H,5-10,15-16,27-28H2,1-4H3;11,14-24,27-28,45H,5-10,12-13,25-26H2,1-4H3;11-14,17-24,27-28,43H,5-10,15-16,25-26H2,1-4H3;5-6,8-18,35H,2-4,7,19H2,1H3;5-10,12-17,19,33H,2-4,11,18H2,1H3
InChIKeyNKQVNEKJEVRADF-UHFFFAOYSA-N
XLogP51.48
TPSA322.19 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds64
Heavy Atoms211
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002895.02
LogP ≤ 551.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?
The IUPAC name of 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol (CID 165036271) is 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol is CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCSc1nc(-c2ccccc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?
The InChIKey is NKQVNEKJEVRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O2S.C41H47N3O2S.C39H47N3O2S.C31H27N3OS.C29H27N3OS/c1-5-9-15-29(7-3)27-48-32-22-24-37(40(47)25-32)41-44-42(46-43(45-41)49-28-30(8-4)16-10-6-2)39-26-38-33-18-12-11-17-31(33)21-23-36(38)34-19-13-14-20-35(34)39;1-5-9-12-27(7-3)25-46-32-20-23-35(36(45)24-32)40-42-39(43-41(44-40)47-26-28(8-4)13-10-6-2)34-22-19-31-17-16-29-14-11-15-30-18-21-33(34)38(31)37(29)30;1-5-9-15-27(7-3)25-44-30-21-22-34(36(43)24-30)37-40-38(42-39(41-37)45-26-28(8-4)16-10-6-2)35-23-29-17-11-12-18-31(29)32-19-13-14-20-33(32)35;1-2-3-4-7-19-36-31-33-29(32-30(34-31)25-11-5-6-12-26(25)35)24-18-16-22-14-13-20-9-8-10-21-15-17-23(24)28(22)27(20)21;1-2-3-4-11-18-34-29-31-27(24-16-9-10-17-26(24)33)30-28(32-29)25-19-20-12-5-6-13-21(20)22-14-7-8-15-23(22)25/h11-14,17-26,29-30,47H,5-10,15-16,27-28H2,1-4H3;11,14-24,27-28,45H,5-10,12-13,25-26H2,1-4H3;11-14,17-24,27-28,43H,5-10,15-16,25-26H2,1-4H3;5-6,8-18,35H,2-4,7,19H2,1H3;5-10,12-17,19,33H,2-4,11,18H2,1H3.
What are the key properties of 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol?
2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol has a molecular weight of 2895.02 g/mol, XLogP of 51.48, 64 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 165036271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).