N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine

C49H43N3O — CID 167485040

IUPACN-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
SMILESC=Cc1ccc2c(ccc3cc(-c4ccc(C(C)(/C=C(\N=C)c5ccc(-c6ccc(NC)c(N(C)O)c6)cc5)c5ccccc5)cc4)ccc32)c1C=C
InChIInChI=1S/C49H43N3O/c1-7-33-20-27-45-43-26-21-37(30-39(43)22-28-44(45)42(33)8-2)35-18-24-41(25-19-35)49(3,40-12-10-9-11-13-40)32-47(51-5)36-16-14-34(15-17-36)38-23-29-46(50-4)48(31-38)52(6)53/h7-32,50,53H,1-2,5H2,3-4,6H3/b47-32-
InChIKeyDBTFOSDKUFSPFA-WPGMWTCCSA-N
MW689.90 g/mol
LogP12.53
Rot. Bonds11

About N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine

N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine (PubChem CID 167485040) has the molecular formula C49H43N3O and a molecular weight of 689.90 g/mol. Its IUPAC name is N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine.

Molecular Properties

Compound NameN-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
PubChem CID167485040
Molecular FormulaC49H43N3O
Molecular Weight689.90 g/mol
Exact Mass689.34
IUPAC NameN-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine
SMILESC=Cc1ccc2c(ccc3cc(-c4ccc(C(C)(/C=C(\N=C)c5ccc(-c6ccc(NC)c(N(C)O)c6)cc5)c5ccccc5)cc4)ccc32)c1C=C
InChIInChI=1S/C49H43N3O/c1-7-33-20-27-45-43-26-21-37(30-39(43)22-28-44(45)42(33)8-2)35-18-24-41(25-19-35)49(3,40-12-10-9-11-13-40)32-47(51-5)36-16-14-34(15-17-36)38-23-29-46(50-4)48(31-38)52(6)53/h7-32,50,53H,1-2,5H2,3-4,6H3/b47-32-
InChIKeyDBTFOSDKUFSPFA-WPGMWTCCSA-N
XLogP12.53
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 512.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
The IUPAC name of N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine (CID 167485040) is N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine.
What is the SMILES notation for N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
The canonical SMILES for N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine is C=Cc1ccc2c(ccc3cc(-c4ccc(C(C)(/C=C(\N=C)c5ccc(-c6ccc(NC)c(N(C)O)c6)cc5)c5ccccc5)cc4)ccc32)c1C=C.
What is the InChIKey of N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
The InChIKey is DBTFOSDKUFSPFA-WPGMWTCCSA-N. The full InChI is InChI=1S/C49H43N3O/c1-7-33-20-27-45-43-26-21-37(30-39(43)22-28-44(45)42(33)8-2)35-18-24-41(25-19-35)49(3,40-12-10-9-11-13-40)32-47(51-5)36-16-14-34(15-17-36)38-23-29-46(50-4)48(31-38)52(6)53/h7-32,50,53H,1-2,5H2,3-4,6H3/b47-32-.
What are the key properties of N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine?
N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine has a molecular weight of 689.90 g/mol, XLogP of 12.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(Z)-3-[4-[7,8-bis(ethenyl)phenanthren-2-yl]phenyl]-1-(methylideneamino)-3-phenylbut-1-enyl]phenyl]-2-(methylamino)phenyl]-N-methylhydroxylamine is sourced from PubChem (CID 167485040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).