CID 166902290

C58H46N2S — CID 166902290

IUPAC—
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)c4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C58H46N2S/c1-4-16-37(17-5-1)54-53-44-23-7-9-25-52(44)61-56(53)60-55(59-54)42-21-15-20-40(33-42)38-18-14-19-39(32-38)41-26-27-49-45(34-41)47-36-50-46(35-51(47)58(49)30-12-3-13-31-58)43-22-6-8-24-48(43)57(50)28-10-2-11-29-57/h1,4-9,14-27,32-36H,2-3,10-13,28-31H2
InChIKeyJDYZRZKUXUUUBS-UHFFFAOYSA-N
MW803.09 g/mol
LogP15.97
Rot. Bonds4

About CID 166902290

CID 166902290 (PubChem CID 166902290) has the molecular formula C58H46N2S and a molecular weight of 803.09 g/mol.

Molecular Properties

Compound NameCID 166902290
PubChem CID166902290
Molecular FormulaC58H46N2S
Molecular Weight803.09 g/mol
Exact Mass802.34
IUPAC Name—
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)c4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C58H46N2S/c1-4-16-37(17-5-1)54-53-44-23-7-9-25-52(44)61-56(53)60-55(59-54)42-21-15-20-40(33-42)38-18-14-19-39(32-38)41-26-27-49-45(34-41)47-36-50-46(35-51(47)58(49)30-12-3-13-31-58)43-22-6-8-24-48(43)57(50)28-10-2-11-29-57/h1,4-9,14-27,32-36H,2-3,10-13,28-31H2
InChIKeyJDYZRZKUXUUUBS-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 166903026
CID 166903026
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 166901879
CID 166901879
2,4-diphenyl-6-[3-(2-phenyl-4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 174327344

Frequently Asked Questions

What is the IUPAC name of CID 166902290?
The IUPAC name of CID 166902290 (CID 166902290) is not available.
What is the SMILES notation for CID 166902290?
The canonical SMILES for CID 166902290 is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)c4)c3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of CID 166902290?
The InChIKey is JDYZRZKUXUUUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2S/c1-4-16-37(17-5-1)54-53-44-23-7-9-25-52(44)61-56(53)60-55(59-54)42-21-15-20-40(33-42)38-18-14-19-39(32-38)41-26-27-49-45(34-41)47-36-50-46(35-51(47)58(49)30-12-3-13-31-58)43-22-6-8-24-48(43)57(50)28-10-2-11-29-57/h1,4-9,14-27,32-36H,2-3,10-13,28-31H2.
What are the key properties of CID 166902290?
CID 166902290 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 166902290 is sourced from PubChem (CID 166902290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).