CID 137211940

C64H40N2O — CID 137211940

IUPAC—
SMILESOc1ccc2c(c1-c1ccccc1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1cccc(-c3cc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c1-2
InChIInChI=1S/C64H40N2O/c67-58-37-36-48-60-47(57-39-56(41-19-3-1-4-20-41)65-62(66-57)44-35-34-40-18-7-8-23-43(40)38-44)26-17-33-55(60)64(61(48)59(58)42-21-5-2-6-22-42)53-31-15-13-29-51(53)63(52-30-14-16-32-54(52)64)49-27-11-9-24-45(49)46-25-10-12-28-50(46)63/h1-39,67H
InChIKeyTYQJCQPPKZDQDM-UHFFFAOYSA-N
MW853.04 g/mol
LogP15.04
Rot. Bonds4

About CID 137211940

CID 137211940 (PubChem CID 137211940) has the molecular formula C64H40N2O and a molecular weight of 853.04 g/mol.

Molecular Properties

Compound NameCID 137211940
PubChem CID137211940
Molecular FormulaC64H40N2O
Molecular Weight853.04 g/mol
Exact Mass852.31
IUPAC Name—
SMILESOc1ccc2c(c1-c1ccccc1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1cccc(-c3cc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c1-2
InChIInChI=1S/C64H40N2O/c67-58-37-36-48-60-47(57-39-56(41-19-3-1-4-20-41)65-62(66-57)44-35-34-40-18-7-8-23-43(40)38-44)26-17-33-55(60)64(61(48)59(58)42-21-5-2-6-22-42)53-31-15-13-29-51(53)63(52-30-14-16-32-54(52)64)49-27-11-9-24-45(49)46-25-10-12-28-50(46)63/h1-39,67H
InChIKeyTYQJCQPPKZDQDM-UHFFFAOYSA-N
XLogP15.04
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356274
CID 135215571
CID 135215571
CID 129023376
CID 129023376
CID 146184561
CID 146184561
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287651
4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylphenyl)pyrimidine
CID 137494809
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
4-phenyl-2-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287780
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836

Frequently Asked Questions

What is the IUPAC name of CID 137211940?
The IUPAC name of CID 137211940 (CID 137211940) is not available.
What is the SMILES notation for CID 137211940?
The canonical SMILES for CID 137211940 is Oc1ccc2c(c1-c1ccccc1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1cccc(-c3cc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c1-2.
What is the InChIKey of CID 137211940?
The InChIKey is TYQJCQPPKZDQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O/c67-58-37-36-48-60-47(57-39-56(41-19-3-1-4-20-41)65-62(66-57)44-35-34-40-18-7-8-23-43(40)38-44)26-17-33-55(60)64(61(48)59(58)42-21-5-2-6-22-42)53-31-15-13-29-51(53)63(52-30-14-16-32-54(52)64)49-27-11-9-24-45(49)46-25-10-12-28-50(46)63/h1-39,67H.
What are the key properties of CID 137211940?
CID 137211940 has a molecular weight of 853.04 g/mol, XLogP of 15.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137211940 is sourced from PubChem (CID 137211940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).