CID 145229374

C55H43N — CID 145229374

IUPAC—
SMILESC=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1C1(c3ccccc3-c3ccccc31)c1cccc(-c3ccc(-c4ccc(NC/C=C\C)cc4)cc3)c12
InChIInChI=1S/C55H43N/c1-4-6-21-46-37(3)42-17-8-11-22-47(42)55(46)51-26-15-14-25-50(51)54(48-23-12-9-18-44(48)45-19-10-13-24-49(45)54)52-27-16-20-43(53(52)55)40-30-28-38(29-31-40)39-32-34-41(35-33-39)56-36-7-5-2/h4-35,56H,1,36H2,2-3H3/b7-5-,21-6-
InChIKeyFTEWFQVQVCKYHS-PNOPYPCESA-N
MW717.96 g/mol
LogP13.55
Rot. Bonds7

About CID 145229374

CID 145229374 (PubChem CID 145229374) has the molecular formula C55H43N and a molecular weight of 717.96 g/mol.

Molecular Properties

Compound NameCID 145229374
PubChem CID145229374
Molecular FormulaC55H43N
Molecular Weight717.96 g/mol
Exact Mass717.34
IUPAC Name—
SMILESC=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1C1(c3ccccc3-c3ccccc31)c1cccc(-c3ccc(-c4ccc(NC/C=C\C)cc4)cc3)c12
InChIInChI=1S/C55H43N/c1-4-6-21-46-37(3)42-17-8-11-22-47(42)55(46)51-26-15-14-25-50(51)54(48-23-12-9-18-44(48)45-19-10-13-24-49(45)54)52-27-16-20-43(53(52)55)40-30-28-38(29-31-40)39-32-34-41(35-33-39)56-36-7-5-2/h4-35,56H,1,36H2,2-3H3/b7-5-,21-6-
InChIKeyFTEWFQVQVCKYHS-PNOPYPCESA-N
XLogP13.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]
CID 142961385
3-[3-[3-(3'-methyl-2'-prop-1-enylspiro[fluorene-9,1'-indene]-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 123374086
1,2'-bis[(1Z)-buta-1,3-dienyl]-2,3'-bis(ethenyl)-3-methyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,1'-indene]
CID 174069889
N-prop-2-enyl-4-[9-[4-(prop-2-enylamino)phenyl]fluoren-9-yl]aniline
CID 67926242
N-prop-2-enyl-9,9'-spirobi[fluorene]-2-amine
CID 170011896
2-[(1Z)-buta-1,3-dienyl]-1-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-6-phenylindene
CID 144938511
2-[3'-[(1Z)-buta-1,3-dienyl]-2',4',4'-trimethylspiro[fluorene-9,1'-naphthalene]-3-yl]furan
CID 166995728
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol
CID 170227138
2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)-N-triphenylen-2-ylspiro[fluorene-9,1'-indene]-2-amine
CID 130311376

Frequently Asked Questions

What is the IUPAC name of CID 145229374?
The IUPAC name of CID 145229374 (CID 145229374) is not available.
What is the SMILES notation for CID 145229374?
The canonical SMILES for CID 145229374 is C=C/C=C\C1=C(C)c2ccccc2C12c1ccccc1C1(c3ccccc3-c3ccccc31)c1cccc(-c3ccc(-c4ccc(NC/C=C\C)cc4)cc3)c12.
What is the InChIKey of CID 145229374?
The InChIKey is FTEWFQVQVCKYHS-PNOPYPCESA-N. The full InChI is InChI=1S/C55H43N/c1-4-6-21-46-37(3)42-17-8-11-22-47(42)55(46)51-26-15-14-25-50(51)54(48-23-12-9-18-44(48)45-19-10-13-24-49(45)54)52-27-16-20-43(53(52)55)40-30-28-38(29-31-40)39-32-34-41(35-33-39)56-36-7-5-2/h4-35,56H,1,36H2,2-3H3/b7-5-,21-6-.
What are the key properties of CID 145229374?
CID 145229374 has a molecular weight of 717.96 g/mol, XLogP of 13.55, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145229374 is sourced from PubChem (CID 145229374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).