(Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol

C63H41N3S3 — CID 145132470

IUPAC(Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol
SMILESS/C(=C\c1ccccc1)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc5ccccc5s4)nc3)cc(-c3ccccc3-c3ccc(-c4cc5ccccc5s4)nc3)c2)cn1
InChIInChI=1S/C63H41N3S3/c67-59(32-41-14-2-1-3-15-41)56-29-26-44(38-64-56)50-18-6-9-21-53(50)47-33-48(54-22-10-7-19-51(54)45-27-30-57(65-39-45)62-36-42-16-4-12-24-60(42)68-62)35-49(34-47)55-23-11-8-20-52(55)46-28-31-58(66-40-46)63-37-43-17-5-13-25-61(43)69-63/h1-40,67H/b59-32-
InChIKeyNKIAHDBTDZPGBS-CGZNQIEZSA-N
MW936.24 g/mol
LogP18.06
Rot. Bonds10

About (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol

(Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol (PubChem CID 145132470) has the molecular formula C63H41N3S3 and a molecular weight of 936.24 g/mol. Its IUPAC name is (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol.

Molecular Properties

Compound Name(Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol
PubChem CID145132470
Molecular FormulaC63H41N3S3
Molecular Weight936.24 g/mol
Exact Mass935.25
IUPAC Name(Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol
SMILESS/C(=C\c1ccccc1)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc5ccccc5s4)nc3)cc(-c3ccccc3-c3ccc(-c4cc5ccccc5s4)nc3)c2)cn1
InChIInChI=1S/C63H41N3S3/c67-59(32-41-14-2-1-3-15-41)56-29-26-44(38-64-56)50-18-6-9-21-53(50)47-33-48(54-22-10-7-19-51(54)45-27-30-57(65-39-45)62-36-42-16-4-12-24-60(42)68-62)35-49(34-47)55-23-11-8-20-52(55)46-28-31-58(66-40-46)63-37-43-17-5-13-25-61(43)69-63/h1-40,67H/b59-32-
InChIKeyNKIAHDBTDZPGBS-CGZNQIEZSA-N
XLogP18.06
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.24
LogP ≤ 518.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol with MolForge

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Related Compounds

2-(1-benzothiophen-2-yl)-5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 134191374
5-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53223621
6-(1-benzothiophen-2-yl)pyridine-3-carbaldehyde
CID 147960964
4-(1-benzothiophen-2-yl)-2-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 146183109
2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium
CID 173112799
2-(1-benzothiophen-2-yl)-5-nitropyridine
CID 142834832
2,5-bis[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrazine
CID 134313368
5-(1-benzothiophen-2-yl)-2-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)phenyl]pyridine
CID 167364034
2-(1-benzothiophen-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146183055
2-phenyl-5-[2-[3-[2-[6-(3-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 134191385
2,4,6-tris[2-(6-phenyl-3-pyridinyl)phenyl]pyridine
CID 134191347

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol?
The IUPAC name of (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol (CID 145132470) is (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol.
What is the SMILES notation for (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol?
The canonical SMILES for (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol is S/C(=C\c1ccccc1)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4cc5ccccc5s4)nc3)cc(-c3ccccc3-c3ccc(-c4cc5ccccc5s4)nc3)c2)cn1.
What is the InChIKey of (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol?
The InChIKey is NKIAHDBTDZPGBS-CGZNQIEZSA-N. The full InChI is InChI=1S/C63H41N3S3/c67-59(32-41-14-2-1-3-15-41)56-29-26-44(38-64-56)50-18-6-9-21-53(50)47-33-48(54-22-10-7-19-51(54)45-27-30-57(65-39-45)62-36-42-16-4-12-24-60(42)68-62)35-49(34-47)55-23-11-8-20-52(55)46-28-31-58(66-40-46)63-37-43-17-5-13-25-61(43)69-63/h1-40,67H/b59-32-.
What are the key properties of (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol?
(Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol has a molecular weight of 936.24 g/mol, XLogP of 18.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-phenylethenethiol is sourced from PubChem (CID 145132470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).