CID 160658210

C110H82BClN4O2S2 — CID 160658210

IUPAC—
SMILESCC(C)(O)C(C)(C)O.Clc1nc(-c2ccccc2)c2c(n1)sc1ccccc12.[B]c1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)c5)c4)c3)c2)cc1
InChIInChI=1S/C52H34N2S.C36H25B.C16H9ClN2S.C6H14O2/c1-4-15-35(16-5-1)44-32-45(36-17-6-2-7-18-36)34-46(33-44)42-25-13-23-40(30-42)38-21-12-22-39(29-38)41-24-14-26-43(31-41)51-53-50(37-19-8-3-9-20-37)49-47-27-10-11-28-48(47)55-52(49)54-51;37-36-19-9-18-32(25-36)30-16-7-14-28(20-30)29-15-8-17-31(21-29)35-23-33(26-10-3-1-4-11-26)22-34(24-35)27-12-5-2-6-13-27;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16;1-5(2,7)6(3,4)8/h1-34H;1-25H;1-9H;7-8H,1-4H3
InChIKeyJBLIXAKSOVOOPV-UHFFFAOYSA-N
MW1602.29 g/mol
LogP29.02
Rot. Bonds14

About CID 160658210

CID 160658210 (PubChem CID 160658210) has the molecular formula C110H82BClN4O2S2 and a molecular weight of 1602.29 g/mol.

Molecular Properties

Compound NameCID 160658210
PubChem CID160658210
Molecular FormulaC110H82BClN4O2S2
Molecular Weight1602.29 g/mol
Exact Mass1600.57
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.Clc1nc(-c2ccccc2)c2c(n1)sc1ccccc12.[B]c1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)c5)c4)c3)c2)cc1
InChIInChI=1S/C52H34N2S.C36H25B.C16H9ClN2S.C6H14O2/c1-4-15-35(16-5-1)44-32-45(36-17-6-2-7-18-36)34-46(33-44)42-25-13-23-40(30-42)38-21-12-22-39(29-38)41-24-14-26-43(31-41)51-53-50(37-19-8-3-9-20-37)49-47-27-10-11-28-48(47)55-52(49)54-51;37-36-19-9-18-32(25-36)30-16-7-14-28(20-30)29-15-8-17-31(21-29)35-23-33(26-10-3-1-4-11-26)22-34(24-35)27-12-5-2-6-13-27;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16;1-5(2,7)6(3,4)8/h1-34H;1-25H;1-9H;7-8H,1-4H3
InChIKeyJBLIXAKSOVOOPV-UHFFFAOYSA-N
XLogP29.02
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.29
LogP ≤ 529.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551559
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2-[3-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 122628846
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159843774
4-[4-(3,5-diphenylphenyl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(3-phenylphenyl)-4-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 160990529
2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210819
2-(4-phenylphenyl)-4-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 159508694

Frequently Asked Questions

What is the IUPAC name of CID 160658210?
The IUPAC name of CID 160658210 (CID 160658210) is not available.
What is the SMILES notation for CID 160658210?
The canonical SMILES for CID 160658210 is CC(C)(O)C(C)(C)O.Clc1nc(-c2ccccc2)c2c(n1)sc1ccccc12.[B]c1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)c5)c4)c3)c2)cc1.
What is the InChIKey of CID 160658210?
The InChIKey is JBLIXAKSOVOOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S.C36H25B.C16H9ClN2S.C6H14O2/c1-4-15-35(16-5-1)44-32-45(36-17-6-2-7-18-36)34-46(33-44)42-25-13-23-40(30-42)38-21-12-22-39(29-38)41-24-14-26-43(31-41)51-53-50(37-19-8-3-9-20-37)49-47-27-10-11-28-48(47)55-52(49)54-51;37-36-19-9-18-32(25-36)30-16-7-14-28(20-30)29-15-8-17-31(21-29)35-23-33(26-10-3-1-4-11-26)22-34(24-35)27-12-5-2-6-13-27;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16;1-5(2,7)6(3,4)8/h1-34H;1-25H;1-9H;7-8H,1-4H3.
What are the key properties of CID 160658210?
CID 160658210 has a molecular weight of 1602.29 g/mol, XLogP of 29.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160658210 is sourced from PubChem (CID 160658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).