CID 167609478

C123H90BClFIN6O2S2 — CID 167609478

IUPAC—
SMILESC.CC1(C)OB(c2ccc(-c3cccc4c3sc3ccccc34)cc2)OC1(C)C.Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.FI.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)cc1
InChIInChI=1S/C58H37N3S.C40H26ClN3.C24H23BO2S.CH4.FI/c1-4-17-38(18-5-1)41-19-14-20-42(37-41)56-59-55(40-35-33-39(34-36-40)45-27-15-28-47-46-25-11-13-32-52(46)62-54(45)47)60-57(61-56)49-29-16-31-51-53(49)48-26-10-12-30-50(48)58(51,43-21-6-2-7-22-43)44-23-8-3-9-24-44;41-39-43-37(29-17-12-16-28(26-29)27-14-4-1-5-15-27)42-38(44-39)33-23-13-25-35-36(33)32-22-10-11-24-34(32)40(35,30-18-6-2-7-19-30)31-20-8-3-9-21-31;1-23(2)24(3,4)27-25(26-23)17-14-12-16(13-15-17)18-9-7-10-20-19-8-5-6-11-21(19)28-22(18)20;;1-2/h1-37H;1-26H;5-15H,1-4H3;1H4;
InChIKeyKVLSYDYOHKPISY-UHFFFAOYSA-N
MW1940.41 g/mol
LogP32.79
Rot. Bonds14

About CID 167609478

CID 167609478 (PubChem CID 167609478) has the molecular formula C123H90BClFIN6O2S2 and a molecular weight of 1940.41 g/mol.

Molecular Properties

Compound NameCID 167609478
PubChem CID167609478
Molecular FormulaC123H90BClFIN6O2S2
Molecular Weight1940.41 g/mol
Exact Mass1938.54
IUPAC Name—
SMILESC.CC1(C)OB(c2ccc(-c3cccc4c3sc3ccccc34)cc2)OC1(C)C.Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.FI.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)cc1
InChIInChI=1S/C58H37N3S.C40H26ClN3.C24H23BO2S.CH4.FI/c1-4-17-38(18-5-1)41-19-14-20-42(37-41)56-59-55(40-35-33-39(34-36-40)45-27-15-28-47-46-25-11-13-32-52(46)62-54(45)47)60-57(61-56)49-29-16-31-51-53(49)48-26-10-12-30-50(48)58(51,43-21-6-2-7-22-43)44-23-8-3-9-24-44;41-39-43-37(29-17-12-16-28(26-29)27-14-4-1-5-15-27)42-38(44-39)33-23-13-25-35-36(33)32-22-10-11-24-34(32)40(35,30-18-6-2-7-19-30)31-20-8-3-9-21-31;1-23(2)24(3,4)27-25(26-23)17-14-12-16(13-15-17)18-9-7-10-20-19-8-5-6-11-21(19)28-22(18)20;;1-2/h1-37H;1-26H;5-15H,1-4H3;1H4;
InChIKeyKVLSYDYOHKPISY-UHFFFAOYSA-N
XLogP32.79
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001940.41
LogP ≤ 532.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 167705819
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-phenyl-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167570487
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167638600
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
2-chloro-4-(4-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828340
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 167624285
2-(4-dibenzothiophen-1-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazine
CID 167702303
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 166024821

Frequently Asked Questions

What is the IUPAC name of CID 167609478?
The IUPAC name of CID 167609478 (CID 167609478) is not available.
What is the SMILES notation for CID 167609478?
The canonical SMILES for CID 167609478 is C.CC1(C)OB(c2ccc(-c3cccc4c3sc3ccccc34)cc2)OC1(C)C.Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)n1.FI.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)cc1.
What is the InChIKey of CID 167609478?
The InChIKey is KVLSYDYOHKPISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3S.C40H26ClN3.C24H23BO2S.CH4.FI/c1-4-17-38(18-5-1)41-19-14-20-42(37-41)56-59-55(40-35-33-39(34-36-40)45-27-15-28-47-46-25-11-13-32-52(46)62-54(45)47)60-57(61-56)49-29-16-31-51-53(49)48-26-10-12-30-50(48)58(51,43-21-6-2-7-22-43)44-23-8-3-9-24-44;41-39-43-37(29-17-12-16-28(26-29)27-14-4-1-5-15-27)42-38(44-39)33-23-13-25-35-36(33)32-22-10-11-24-34(32)40(35,30-18-6-2-7-19-30)31-20-8-3-9-21-31;1-23(2)24(3,4)27-25(26-23)17-14-12-16(13-15-17)18-9-7-10-20-19-8-5-6-11-21(19)28-22(18)20;;1-2/h1-37H;1-26H;5-15H,1-4H3;1H4;.
What are the key properties of CID 167609478?
CID 167609478 has a molecular weight of 1940.41 g/mol, XLogP of 32.79, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167609478 is sourced from PubChem (CID 167609478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).