ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine

C42H38N2 — CID 145193778

IUPACethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C=C\c1c(C)c2c(c3cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc13)C=CCC2.CC
InChIInChI=1S/C40H32N2.C2H6/c1-3-13-33-27(2)34-20-10-11-21-35(34)37-25-31(22-23-36(33)37)30-18-12-19-32(24-30)40-41-38(28-14-6-4-7-15-28)26-39(42-40)29-16-8-5-9-17-29;1-2/h3-9,11-19,21-26H,10,20H2,1-2H3;1-2H3/b13-3-;
InChIKeyTWFSAUFYMKRRFO-OUPYKXEUSA-N
MW570.78 g/mol
LogP11.62
Rot. Bonds5

About ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine

ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 145193778) has the molecular formula C42H38N2 and a molecular weight of 570.78 g/mol. Its IUPAC name is ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Nameethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID145193778
Molecular FormulaC42H38N2
Molecular Weight570.78 g/mol
Exact Mass570.30
IUPAC Nameethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C=C\c1c(C)c2c(c3cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc13)C=CCC2.CC
InChIInChI=1S/C40H32N2.C2H6/c1-3-13-33-27(2)34-20-10-11-21-35(34)37-25-31(22-23-36(33)37)30-18-12-19-32(24-30)40-41-38(28-14-6-4-7-15-28)26-39(42-40)29-16-8-5-9-17-29;1-2/h3-9,11-19,21-26H,10,20H2,1-2H3;1-2H3/b13-3-;
InChIKeyTWFSAUFYMKRRFO-OUPYKXEUSA-N
XLogP11.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 144775601
4-(4-methylphenyl)-2-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine
CID 118345386
2-[3-(3,4-dihydroanthracen-9-yl)-5-(6-methyl-2-pyridinyl)phenyl]-4,6-diphenylpyrimidine;ethane
CID 144734499
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170137926
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734376
2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
CID 146254749
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 121315996
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163550723

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine (CID 145193778) is ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine is C/C=C\c1c(C)c2c(c3cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc13)C=CCC2.CC.
What is the InChIKey of ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is TWFSAUFYMKRRFO-OUPYKXEUSA-N. The full InChI is InChI=1S/C40H32N2.C2H6/c1-3-13-33-27(2)34-20-10-11-21-35(34)37-25-31(22-23-36(33)37)30-18-12-19-32(24-30)40-41-38(28-14-6-4-7-15-28)26-39(42-40)29-16-8-5-9-17-29;1-2/h3-9,11-19,21-26H,10,20H2,1-2H3;1-2H3/b13-3-;.
What are the key properties of ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine?
ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 570.78 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[9-methyl-10-[(Z)-prop-1-enyl]-7,8-dihydrophenanthren-3-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 145193778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).