N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine

C48H45N5O — CID 167485573

IUPACN-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
SMILESC=N/C(=C\Cc1cc(N2c3ccccc3C3C=CCCC32)cc(-n2c3c(c4ccccc42)C=CCC3)c1)c1ccc(-c2ccc(NC)c(N(C)O)c2)cc1
InChIInChI=1S/C48H45N5O/c1-49-42(34-23-21-33(22-24-34)35-25-27-43(50-2)48(30-35)51(3)54)26-20-32-28-36(52-44-16-8-4-12-38(44)39-13-5-9-17-45(39)52)31-37(29-32)53-46-18-10-6-14-40(46)41-15-7-11-19-47(41)53/h4-8,10,12-16,18,21-31,39,45,50,54H,1,9,11,17,19-20H2,2-3H3/b42-26-
InChIKeyJWEKWADFFYSCQR-LLWBAHTNSA-N
MW707.92 g/mol
LogP11.36
Rot. Bonds9

About N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine

N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine (PubChem CID 167485573) has the molecular formula C48H45N5O and a molecular weight of 707.92 g/mol. Its IUPAC name is N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine.

Molecular Properties

Compound NameN-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
PubChem CID167485573
Molecular FormulaC48H45N5O
Molecular Weight707.92 g/mol
Exact Mass707.36
IUPAC NameN-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
SMILESC=N/C(=C\Cc1cc(N2c3ccccc3C3C=CCCC32)cc(-n2c3c(c4ccccc42)C=CCC3)c1)c1ccc(-c2ccc(NC)c(N(C)O)c2)cc1
InChIInChI=1S/C48H45N5O/c1-49-42(34-23-21-33(22-24-34)35-25-27-43(50-2)48(30-35)51(3)54)26-20-32-28-36(52-44-16-8-4-12-38(44)39-13-5-9-17-45(39)52)31-37(29-32)53-46-18-10-6-14-40(46)41-15-7-11-19-47(41)53/h4-8,10,12-16,18,21-31,39,45,50,54H,1,9,11,17,19-20H2,2-3H3/b42-26-
InChIKeyJWEKWADFFYSCQR-LLWBAHTNSA-N
XLogP11.36
TPSA56.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(methylamino)-5-[10-[4-[(Z)-1-(methylideneamino)-3-(3-phenylphenyl)prop-1-enyl]phenyl]anthracen-9-yl]phenyl]hydroxylamine;toluene;yttrium
CID 167485295
1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-3-[3,5-di(carbazol-9-yl)phenyl]benzimidazol-2-one
CID 89129785
9-(3,5-diphenylphenyl)-8-[9-(4-phenylphenyl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 134390506
[3,5-bis(1,2-dihydrocarbazol-9-yl)phenyl]methanol
CID 70991147
9-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(9-phenyl-4,4a-dihydrocarbazol-3-yl)carbazole
CID 137469159
9-[3-(1,2-dihydrocarbazol-9-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-2-methyl-1,2-dihydrocarbazole
CID 146321185
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
9-(4-prop-1-en-2-ylphenyl)-1,2-dihydrocarbazole
CID 145237248
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline
CID 88985239
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
The IUPAC name of N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine (CID 167485573) is N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine.
What is the SMILES notation for N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
The canonical SMILES for N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine is C=N/C(=C\Cc1cc(N2c3ccccc3C3C=CCCC32)cc(-n2c3c(c4ccccc42)C=CCC3)c1)c1ccc(-c2ccc(NC)c(N(C)O)c2)cc1.
What is the InChIKey of N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
The InChIKey is JWEKWADFFYSCQR-LLWBAHTNSA-N. The full InChI is InChI=1S/C48H45N5O/c1-49-42(34-23-21-33(22-24-34)35-25-27-43(50-2)48(30-35)51(3)54)26-20-32-28-36(52-44-16-8-4-12-38(44)39-13-5-9-17-45(39)52)31-37(29-32)53-46-18-10-6-14-40(46)41-15-7-11-19-47(41)53/h4-8,10,12-16,18,21-31,39,45,50,54H,1,9,11,17,19-20H2,2-3H3/b42-26-.
What are the key properties of N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine has a molecular weight of 707.92 g/mol, XLogP of 11.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(Z)-3-[3-(1,2,4a,9a-tetrahydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-1-(methylideneamino)prop-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine is sourced from PubChem (CID 167485573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).