CID 129023536

C66H40N2S — CID 129023536

IUPAC—
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4-c4ccc6c(sc7ccccc76)c4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H40N2S/c1-3-18-42(19-4-1)58-40-59(68-64(67-58)44-20-5-2-6-21-44)43-36-34-41(35-37-43)45-25-17-32-57-61(45)50-39-38-49-48-24-9-16-33-60(48)69-63(49)62(50)66(57)55-30-14-12-28-53(55)65(54-29-13-15-31-56(54)66)51-26-10-7-22-46(51)47-23-8-11-27-52(47)65/h1-40H
InChIKeyYLLLTCULFVZAJD-UHFFFAOYSA-N
MW893.13 g/mol
LogP16.55
Rot. Bonds4

About CID 129023536

CID 129023536 (PubChem CID 129023536) has the molecular formula C66H40N2S and a molecular weight of 893.13 g/mol.

Molecular Properties

Compound NameCID 129023536
PubChem CID129023536
Molecular FormulaC66H40N2S
Molecular Weight893.13 g/mol
Exact Mass892.29
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4-c4ccc6c(sc7ccccc76)c4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H40N2S/c1-3-18-42(19-4-1)58-40-59(68-64(67-58)44-20-5-2-6-21-44)43-36-34-41(35-37-43)45-25-17-32-57-61(45)50-39-38-49-48-24-9-16-33-60(48)69-63(49)62(50)66(57)55-30-14-12-28-53(55)65(54-29-13-15-31-56(54)66)51-26-10-7-22-46(51)47-23-8-11-27-52(47)65/h1-40H
InChIKeyYLLLTCULFVZAJD-UHFFFAOYSA-N
XLogP16.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.13
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
CID 129023539
CID 129023539
CID 129022961
CID 129022961
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
CID 135215643
CID 135215643
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664

Frequently Asked Questions

What is the IUPAC name of CID 129023536?
The IUPAC name of CID 129023536 (CID 129023536) is not available.
What is the SMILES notation for CID 129023536?
The canonical SMILES for CID 129023536 is c1ccc(-c2cc(-c3ccc(-c4cccc5c4-c4ccc6c(sc7ccccc76)c4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 129023536?
The InChIKey is YLLLTCULFVZAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2S/c1-3-18-42(19-4-1)58-40-59(68-64(67-58)44-20-5-2-6-21-44)43-36-34-41(35-37-43)45-25-17-32-57-61(45)50-39-38-49-48-24-9-16-33-60(48)69-63(49)62(50)66(57)55-30-14-12-28-53(55)65(54-29-13-15-31-56(54)66)51-26-10-7-22-46(51)47-23-8-11-27-52(47)65/h1-40H.
What are the key properties of CID 129023536?
CID 129023536 has a molecular weight of 893.13 g/mol, XLogP of 16.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023536 is sourced from PubChem (CID 129023536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).