(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine

C25H24N2 — CID 143743134

IUPAC(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine
SMILESC=C/C=C(\N=C)c1ccc2ccc3ccc(C(/C=C\CC)=N/C)cc3c2c1
InChIInChI=1S/C25H24N2/c1-5-7-9-25(27-4)21-15-13-19-11-10-18-12-14-20(24(26-3)8-6-2)16-22(18)23(19)17-21/h6-17H,2-3,5H2,1,4H3/b9-7-,24-8-,27-25+
InChIKeyDVKUMDYBKAABBL-KDMMRJMDSA-N
MW352.48 g/mol
LogP6.61
Rot. Bonds6

About (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine

(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine (PubChem CID 143743134) has the molecular formula C25H24N2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine
PubChem CID143743134
Molecular FormulaC25H24N2
Molecular Weight352.48 g/mol
Exact Mass352.19
IUPAC Name(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine
SMILESC=C/C=C(\N=C)c1ccc2ccc3ccc(C(/C=C\CC)=N/C)cc3c2c1
InChIInChI=1S/C25H24N2/c1-5-7-9-25(27-4)21-15-13-19-11-10-18-12-14-20(24(26-3)8-6-2)16-22(18)23(19)17-21/h6-17H,2-3,5H2,1,4H3/b9-7-,24-8-,27-25+
InChIKeyDVKUMDYBKAABBL-KDMMRJMDSA-N
XLogP6.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine?
The IUPAC name of (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine (CID 143743134) is (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine.
What is the SMILES notation for (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine?
The canonical SMILES for (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine is C=C/C=C(\N=C)c1ccc2ccc3ccc(C(/C=C\CC)=N/C)cc3c2c1.
What is the InChIKey of (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine?
The InChIKey is DVKUMDYBKAABBL-KDMMRJMDSA-N. The full InChI is InChI=1S/C25H24N2/c1-5-7-9-25(27-4)21-15-13-19-11-10-18-12-14-20(24(26-3)8-6-2)16-22(18)23(19)17-21/h6-17H,2-3,5H2,1,4H3/b9-7-,24-8-,27-25+.
What are the key properties of (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine?
(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine has a molecular weight of 352.48 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine is sourced from PubChem (CID 143743134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).