2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole

C180H108N14S2 — CID 158014606

IUPAC2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc-7c68)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7nccnc7c6)cc5)nc4c3n2)cc(-c2cccc3ccccc23)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7nccnc7c6)c5)nc4c3n2)c1
InChIInChI=1S/C49H29N3S.C47H27N3S.2C42H26N4/c1-2-12-39-37(10-1)38-11-3-4-13-40(38)42-29-34(22-25-41(39)42)30-16-18-31(19-17-30)43-26-23-32-20-21-33-24-27-44(51-48(33)47(32)50-43)35-8-7-9-36(28-35)49-52-45-14-5-6-15-46(45)53-49;1-2-13-43-42(12-1)50-47(51-43)35-9-3-8-34(26-35)41-25-22-32-19-18-31-21-24-40(48-45(31)46(32)49-41)29-16-14-28(15-17-29)33-20-23-36-37-10-4-6-30-7-5-11-38(44(30)37)39(36)27-33;1-2-9-35-28(5-1)6-4-10-36(35)33-7-3-8-34(25-33)38-21-18-31-16-15-30-17-20-37(45-41(30)42(31)46-38)29-13-11-27(12-14-29)32-19-22-39-40(26-32)44-24-23-43-39;1-2-6-30-23-33(14-11-27(30)5-1)31-7-3-9-35(24-31)37-18-15-28-12-13-29-16-19-38(46-42(29)41(28)45-37)36-10-4-8-32(25-36)34-17-20-39-40(26-34)44-22-21-43-39/h1-29H;1-27H;2*1-26H
InChIKeyFFHOVKBEMGZRPV-UHFFFAOYSA-N
MW2531.08 g/mol
LogP47.48
Rot. Bonds16

About 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole

2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 158014606) has the molecular formula C180H108N14S2 and a molecular weight of 2531.08 g/mol. Its IUPAC name is 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole
PubChem CID158014606
Molecular FormulaC180H108N14S2
Molecular Weight2531.08 g/mol
Exact Mass2528.83
IUPAC Name2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc-7c68)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7nccnc7c6)cc5)nc4c3n2)cc(-c2cccc3ccccc23)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7nccnc7c6)c5)nc4c3n2)c1
InChIInChI=1S/C49H29N3S.C47H27N3S.2C42H26N4/c1-2-12-39-37(10-1)38-11-3-4-13-40(38)42-29-34(22-25-41(39)42)30-16-18-31(19-17-30)43-26-23-32-20-21-33-24-27-44(51-48(33)47(32)50-43)35-8-7-9-36(28-35)49-52-45-14-5-6-15-46(45)53-49;1-2-13-43-42(12-1)50-47(51-43)35-9-3-8-34(26-35)41-25-22-32-19-18-31-21-24-40(48-45(31)46(32)49-41)29-16-14-28(15-17-29)33-20-23-36-37-10-4-6-30-7-5-11-38(44(30)37)39(36)27-33;1-2-9-35-28(5-1)6-4-10-36(35)33-7-3-8-34(25-33)38-21-18-31-16-15-30-17-20-37(45-41(30)42(31)46-38)29-13-11-27(12-14-29)32-19-22-39-40(26-32)44-24-23-43-39;1-2-6-30-23-33(14-11-27(30)5-1)31-7-3-9-35(24-31)37-18-15-28-12-13-29-16-19-38(46-42(29)41(28)45-37)36-10-4-8-32(25-36)34-17-20-39-40(26-34)44-22-21-43-39/h1-29H;1-27H;2*1-26H
InChIKeyFFHOVKBEMGZRPV-UHFFFAOYSA-N
XLogP47.48
TPSA180.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002531.08
LogP ≤ 547.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole (CID 158014606) is 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole is c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c(c6)-c6cccc8cccc-7c68)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7nccnc7c6)cc5)nc4c3n2)cc(-c2cccc3ccccc23)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7nccnc7c6)c5)nc4c3n2)c1.
What is the InChIKey of 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole?
The InChIKey is FFHOVKBEMGZRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S.C47H27N3S.2C42H26N4/c1-2-12-39-37(10-1)38-11-3-4-13-40(38)42-29-34(22-25-41(39)42)30-16-18-31(19-17-30)43-26-23-32-20-21-33-24-27-44(51-48(33)47(32)50-43)35-8-7-9-36(28-35)49-52-45-14-5-6-15-46(45)53-49;1-2-13-43-42(12-1)50-47(51-43)35-9-3-8-34(26-35)41-25-22-32-19-18-31-21-24-40(48-45(31)46(32)49-41)29-16-14-28(15-17-29)33-20-23-36-37-10-4-6-30-7-5-11-38(44(30)37)39(36)27-33;1-2-9-35-28(5-1)6-4-10-36(35)33-7-3-8-34(25-33)38-21-18-31-16-15-30-17-20-37(45-41(30)42(31)46-38)29-13-11-27(12-14-29)32-19-22-39-40(26-32)44-24-23-43-39;1-2-6-30-23-33(14-11-27(30)5-1)31-7-3-9-35(24-31)37-18-15-28-12-13-29-16-19-38(46-42(29)41(28)45-37)36-10-4-8-32(25-36)34-17-20-39-40(26-34)44-22-21-43-39/h1-29H;1-27H;2*1-26H.
What are the key properties of 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole?
2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 2531.08 g/mol, XLogP of 47.48, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(4-fluoranthen-8-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-(3-naphthalen-1-ylphenyl)-9-(4-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-(3-naphthalen-2-ylphenyl)-9-(3-quinoxalin-6-ylphenyl)-1,10-phenanthroline;2-[3-[9-(4-triphenylen-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 158014606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).