CID 146516917

C66H42N2S — CID 146516917

IUPAC—
SMILESC=C/C=C(\C=C)c1cc(-c2ccc(-c3ccc4c(c3)-c3cc5sc6ccccc6c5cc3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C66H42N2S/c1-3-18-41(4-2)60-40-61(68-64(67-60)44-19-6-5-7-20-44)43-33-31-42(32-34-43)45-35-36-54-49(37-45)50-39-63-51(48-23-10-17-30-62(48)69-63)38-59(50)66(54)57-28-15-13-26-55(57)65(56-27-14-16-29-58(56)66)52-24-11-8-21-46(52)47-22-9-12-25-53(47)65/h3-40H,1-2H2/b41-18+
InChIKeyJDVQJMKVYKEQCH-XKEUZUKWSA-N
MW895.14 g/mol
LogP16.64
Rot. Bonds6

About CID 146516917

CID 146516917 (PubChem CID 146516917) has the molecular formula C66H42N2S and a molecular weight of 895.14 g/mol.

Molecular Properties

Compound NameCID 146516917
PubChem CID146516917
Molecular FormulaC66H42N2S
Molecular Weight895.14 g/mol
Exact Mass894.31
IUPAC Name—
SMILESC=C/C=C(\C=C)c1cc(-c2ccc(-c3ccc4c(c3)-c3cc5sc6ccccc6c5cc3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C66H42N2S/c1-3-18-41(4-2)60-40-61(68-64(67-60)44-19-6-5-7-20-44)43-33-31-42(32-34-43)45-35-36-54-49(37-45)50-39-63-51(48-23-10-17-30-62(48)69-63)38-59(50)66(54)57-28-15-13-26-55(57)65(56-27-14-16-29-58(56)66)52-24-11-8-21-46(52)47-22-9-12-25-53(47)65/h3-40H,1-2H2/b41-18+
InChIKeyJDVQJMKVYKEQCH-XKEUZUKWSA-N
XLogP16.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.14
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-3'-ylpyrimidine
CID 167340557
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-thioxanthene]-2'-ylpyrimidine
CID 167340631
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348
4-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266
CID 129022961
CID 129022961
4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-3'-yl-1,3,5-triazine
CID 167340503
CID 166996017
CID 166996017
2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)-1,3,5-triazine
CID 153357881
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine;4-phenyl-6-(4-pyridin-3-ylphenyl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 160565164

Frequently Asked Questions

What is the IUPAC name of CID 146516917?
The IUPAC name of CID 146516917 (CID 146516917) is not available.
What is the SMILES notation for CID 146516917?
The canonical SMILES for CID 146516917 is C=C/C=C(\C=C)c1cc(-c2ccc(-c3ccc4c(c3)-c3cc5sc6ccccc6c5cc3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of CID 146516917?
The InChIKey is JDVQJMKVYKEQCH-XKEUZUKWSA-N. The full InChI is InChI=1S/C66H42N2S/c1-3-18-41(4-2)60-40-61(68-64(67-60)44-19-6-5-7-20-44)43-33-31-42(32-34-43)45-35-36-54-49(37-45)50-39-63-51(48-23-10-17-30-62(48)69-63)38-59(50)66(54)57-28-15-13-26-55(57)65(56-27-14-16-29-58(56)66)52-24-11-8-21-46(52)47-22-9-12-25-53(47)65/h3-40H,1-2H2/b41-18+.
What are the key properties of CID 146516917?
CID 146516917 has a molecular weight of 895.14 g/mol, XLogP of 16.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146516917 is sourced from PubChem (CID 146516917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).