CID 166903026

C58H46N2S — CID 166903026

IUPAC—
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C58H46N2S/c1-4-15-39(16-5-1)54-53-44-20-7-9-22-52(44)61-56(53)60-55(59-54)42-18-14-17-40(33-42)37-23-25-38(26-24-37)41-27-28-49-45(34-41)47-36-50-46(35-51(47)58(49)31-12-3-13-32-58)43-19-6-8-21-48(43)57(50)29-10-2-11-30-57/h1,4-9,14-28,33-36H,2-3,10-13,29-32H2
InChIKeyLIRVOBLLIDXMGL-UHFFFAOYSA-N
MW803.09 g/mol
LogP15.97
Rot. Bonds4

About CID 166903026

CID 166903026 (PubChem CID 166903026) has the molecular formula C58H46N2S and a molecular weight of 803.09 g/mol.

Molecular Properties

Compound NameCID 166903026
PubChem CID166903026
Molecular FormulaC58H46N2S
Molecular Weight803.09 g/mol
Exact Mass802.34
IUPAC Name—
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C58H46N2S/c1-4-15-39(16-5-1)54-53-44-20-7-9-22-52(44)61-56(53)60-55(59-54)42-18-14-17-40(33-42)37-23-25-38(26-24-37)41-27-28-49-45(34-41)47-36-50-46(35-51(47)58(49)31-12-3-13-32-58)43-19-6-8-21-48(43)57(50)29-10-2-11-30-57/h1,4-9,14-28,33-36H,2-3,10-13,29-32H2
InChIKeyLIRVOBLLIDXMGL-UHFFFAOYSA-N
XLogP15.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.09
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166902290
CID 166902290
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902146
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-[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
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-phenyl-4-(4-phenylphenyl)-6-[3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 146352321
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 162137850
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159202142
CID 166901896
CID 166901896
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666

Frequently Asked Questions

What is the IUPAC name of CID 166903026?
The IUPAC name of CID 166903026 (CID 166903026) is not available.
What is the SMILES notation for CID 166903026?
The canonical SMILES for CID 166903026 is c1ccc(-c2nc(-c3cccc(-c4ccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc4)c3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of CID 166903026?
The InChIKey is LIRVOBLLIDXMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2S/c1-4-15-39(16-5-1)54-53-44-20-7-9-22-52(44)61-56(53)60-55(59-54)42-18-14-17-40(33-42)37-23-25-38(26-24-37)41-27-28-49-45(34-41)47-36-50-46(35-51(47)58(49)31-12-3-13-32-58)43-19-6-8-21-48(43)57(50)29-10-2-11-30-57/h1,4-9,14-28,33-36H,2-3,10-13,29-32H2.
What are the key properties of CID 166903026?
CID 166903026 has a molecular weight of 803.09 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166903026 is sourced from PubChem (CID 166903026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).